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

• ChemBase ID: 131859
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CSCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
• InChIKey: ATPNWHGYKFXQNF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(benzylsulfanyl)propanoic acid
• Synonyms: Z-Cys(Bzl)-OH; N-Cbz-S-benzyl-L-cysteine; Nα-Z-S-benzyl-L-cysteine; N-苄氧羰基-S-苄基-L-半胱氨酸; Nα-Z-S-苄基-L-半胱氨酸

Database IDs

• CAS Number: 3257-18-9
• EC Number: 221-855-8
• MDL Number: MFCD00004785
• Beilstein Number: 1155032
• PubChem SID: 24890235; 162226136
• PubChem CID: 98775

CALCULATED PROPERTIES

• Acid pKa: 3.8635023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.999264
• LogD (pH = 7.4): 0.4080911
• Log P: 3.6401558
• Molar Refractivity: 93.2164 cm^3
• Polarizability: 36.44797 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C18H19NO4S