(2R)-2-amino-3-(carbamoylsulfanyl)propanoic acid

• ChemBase ID: 139149
• Molecular Formular: C4H8N2O3S
• Molecular Mass: 164.18292
• Monoisotopic Mass: 164.02556313
• SMILES: C([C@@H](C(=O)O)N)SC(=O)N
• Canonical SMILES: NC(=O)SC[C@@H](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)/t2-/m0/s1
• InChIKey: YOAUVDYBDJTJJP-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(carbamoylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(carbamoylsulfanyl)propanoic acid
• Synonyms: S-Carbamyl-L-cysteine; S-氨基甲酰-L-半胱氨酸

Database IDs

• CAS Number: 2072-71-1
• EC Number: 218-195-8
• MDL Number: MFCD00008003
• PubChem SID: 162233397
• PubChem CID: 151277

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

PROPERTIES

Physical Property

• Melting Point: 164 °C (dec.)(lit.)
• Optical Rotation: [α]19/D -45°, c = 1 in 1 M HCl

Safety Information

• RTECS: AY7602000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: H2NCOSCH2CH(NH2)CO2H