(2R)-2-amino-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid

• ChemBase ID: 131686
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1ccc(cc1)COC(=O)SC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CSC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4S/c12-9(10(13)14)7-17-11(15)16-6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: IAZGSEXFFGHKDF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid
• Synonyms: L-Cysteine(Z)-OH; (R)-2-Amino-3-(((benzyloxy)carbonyl)thio)propanoic acid

Database IDs

• CAS Number: 1625-72-5
• MDL Number: MFCDN/AN/AN/A55774; MFCD00055774
• PubChem SID: 24892871; 162225963
• PubChem CID: 193658

CALCULATED PROPERTIES

• Acid pKa: 1.6839999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6081931
• LogD (pH = 7.4): -0.6198503
• Log P: -0.60820854
• Molar Refractivity: 63.9276 cm^3
• Polarizability: 25.494429 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%