CAS No.: 288617-73-2 — (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylhept-6-enoic acid ((S)-2-((((9H-芴-9-基)甲氧基)羰基)氨基)-2-甲基庚-6-烯酸)

1. Primary Information

English name:	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylhept-6-enoic acid
CAS No.:	288617-73-2
Molecular formula:	C₂₃H₂₅NO₄
Molecular weight:	379.4 g/mol
SMILES:	CC(CCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	200mg	97%	160	RT	in stock	-
Kehua Intelligence	1g	97%	640	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 53 55 0 1 0 0 0 0 0999 V2000 -0.3536 -0.4771 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -1.7831 2.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -2.5431 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -0.9852 -2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -1.2802 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.3832 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 1.5465 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -0.6715 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 1.1984 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -0.1625 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -1.7885 0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1306 -0.0737 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.7308 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 0.6204 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 2.8037 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 -1.9589 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 2.1091 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -0.9473 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -3.1087 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -2.0801 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -0.9223 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 1.6550 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 3.7210 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 -2.7495 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 3.3769 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -2.2489 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 2.9546 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 4.1423 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 0.6683 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -0.9201 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 0.7412 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -1.1253 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.5575 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 0.4757 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 1.0289 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 3.0752 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -2.3479 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -1.1753 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.8589 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -0.5742 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -2.9785 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -3.8305 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -3.5699 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 1.2503 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 1.8187 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 4.7140 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 -3.7639 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 4.1079 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -2.8828 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 2.9196 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -1.9833 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 5.0476 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 4.2334 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 22 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 17 39 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid

4.2 InChI

InChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26)/t23-/m0/s1

4.3 InChIKey

MRJFPZWLOJOINV-QHCPKHFHSA-N

4.4 Canonical SMILES

CC(CCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

4.5 Isomeric SMILES

C[C@](CCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)