(2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid

• ChemBase ID: 163615
• Molecular Formular: C4H8N2O3S
• Molecular Mass: 164.18292
• Monoisotopic Mass: 164.02556313
• SMILES: SC[C@H](NC(=O)N)C(=O)O
• Canonical SMILES: SC[C@@H](C(=O)O)NC(=O)N
• InChI: InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/t2-/m0/s1
• InChIKey: APFSAMXTZRYBKF-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid
• IUPAC Traditional name: (2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid
• Synonyms: N-(Aminocarbonyl)-L-cysteine; L-Cysteine-N-carbamide; N-Carbamoyl-L-cysteine

Database IDs

• CAS Number: 24583-23-1
• PubChem SID: 162257750
• PubChem CID: 90546

CALCULATED PROPERTIES

• Acid pKa: 3.721725
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.8226867
• LogD (pH = 7.4): -4.342344
• Log P: -1.0448582
• Molar Refractivity: 36.3441 cm^3
• Polarizability: 14.207507 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: >160°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer