CAS No.: 55399-93-4 — Hydroxyisoleucine ((4S)-羟基异亮氨酸)

1. Primary Information

English name:	Hydroxyisoleucine
CAS No.:	55399-93-4
Molecular formula:	C₆H₁₃NO₃
Molecular weight:	147.17 g/mol
SMILES:	CC(C(C)O)C(C(=O)O)N
Structural class:
Other identifiers:	(2S,3S,4R)-gamma-hydroxyisoleucine hydroxyisoleucine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	112	2-8℃	in stock	-
Kehua Intelligence	10mg	95%	40	2-8℃	in stock	-
Kehua Intelligence	250mg	95%	180	2-8℃	in stock	-
Kehua Intelligence	1g	95%	445	2-8℃	in stock	-
Kehua Intelligence	5g	95%	1560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 22 0 1 0 0 0 0 0999 V2000 -1.7380 -1.3263 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.8891 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -0.0967 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 1.2643 1.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 0.7617 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6077 -0.3393 -0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7552 0.2197 0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4265 1.7720 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 0.2013 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -0.5677 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 1.3013 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -0.8552 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -0.4551 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 2.2859 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 1.2827 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.5593 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 0.8270 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 0.7823 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -0.6229 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 1.8524 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 1.8784 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -2.0235 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -2.3942 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid

4.2 InChI

InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1

4.3 InChIKey

OSCCDBFHNMXNME-YUPRTTJUSA-N

4.4 Canonical SMILES

CC(C(C)O)C(C(=O)O)N

4.5 Isomeric SMILES

C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N

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)