(2R)-2-amino-3-sulfopropanoic acid

• ChemBase ID: 3318
• Molecular Formular: C3H7NO5S
• Molecular Mass: 169.15638
• Monoisotopic Mass: 169.00449333
• SMILES: N[C@@H](CS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CS(=O)(=O)O)N
• InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
• InChIKey: XVOYSCVBGLVSOL-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfopropanoic acid
• IUPAC Traditional name: cysteinesulfonic acid
• Synonyms: Cysteinesulfonic Acid; 2-Amino-3-sulfopropionic acid monohydrate; L-Cysteic acid monohydrate; L-磺基丙氨酸单水合物

Database IDs

• CAS Number: 23537-25-9
• EC Number: 207-861-3
• MDL Number: MFCD00149544
• Beilstein Number: 1725495
• Merck Index: 142780
• PubChem SID: 46508940; 160966759
• PubChem CID: 72886

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.7161957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.462623
• LogD (pH = 7.4): -6.5690074
• Log P: -2.9572992
• Molar Refractivity: 30.435 cm^3
• Polarizability: 13.2867 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.39
• LOG S: -0.36
• Solubility (Water): 7.36e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 268°C dec.
• Optical Rotation: +8 (c=5 in water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

DrugBank - DB03661

• Drug Groups: experimental
• Description: Beta-Sulfoalanine. An amino acid with a C-terminal sulfonic acid group which has been isolated from human hair oxidized with permanganate. It occurs normally in the outer part of the sheep's fleece, where the wool is exposed to light and weather. [PubChem]