CAS No.: 15537-71-0 — N-Acetyl-D-penicillamine (N-乙酰基-D-青霉胺)

1. Primary Information

English name:	N-Acetyl-D-penicillamine
CAS No.:	15537-71-0
Molecular formula:	C₇H₁₃NO₃S
Molecular weight:	191.25 g/mol
SMILES:	CC(=O)NC(C(=O)O)C(C)(C)S
Structural class:
Other identifiers:	N-acetylpenicillamine N-acetylpenicillamine, (D)-isomer N-acetylpenicillamine, (L)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	320	RT	in stock	-
Kehua Intelligence	1g	98%	192	RT	in stock	-
Kehua Intelligence	5g	98%	784	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 24 0 1 0 0 0 0 0999 V2000 -1.4014 -2.4355 0.6813 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.3393 0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 1.9116 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.1853 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -0.4903 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -0.7214 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 0.0548 0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7549 -0.0808 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.8429 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 1.5096 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.3759 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.0537 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 0.0555 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -0.6717 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 0.9143 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 0.0344 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -1.3708 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 0.1451 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -1.3822 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.9236 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -2.8645 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -0.8668 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.1316 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -0.6608 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 3.2734 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 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 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid

4.2 InChI

InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1

4.3 InChIKey

MNNBCKASUFBXCO-YFKPBYRVSA-N

4.4 Canonical SMILES

CC(=O)NC(C(=O)O)C(C)(C)S

4.5 Isomeric SMILES

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

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)