2-amino-3-(carbamoylsulfanyl)propanoic acid

• ChemBase ID: 112444
• Molecular Formular: C4H8N2O3S
• Molecular Mass: 164.18292
• Monoisotopic Mass: 164.02556313
• SMILES: NC(CSC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)SCC(C(=O)O)N
• InChI: InChI=1S/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)
• InChIKey: YOAUVDYBDJTJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(carbamoylsulfanyl)propanoic acid
• IUPAC Traditional name: alanine, 3-thiocarbamoyl-, L-
• Synonyms: S-CARBAMYL-L-CYSTEIN

Database IDs

• CAS Number: 2072-71-1
• PubChem SID: 162098188
• PubChem CID: 265882

CALCULATED PROPERTIES

• Acid pKa: 1.7883278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.284222
• LogD (pH = 7.4): -3.3342195
• Log P: -3.2839072
• Molar Refractivity: 36.3681 cm^3
• Polarizability: 14.602512 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223964

MP Biomedicals Rare Chemical collection