4-nitrophenyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(benzylsulfanyl)propanoate

• ChemBase ID: 139193
• Molecular Formular: C24H22N2O6S
• Molecular Mass: 466.50628
• Monoisotopic Mass: 466.11985743
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CSCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C24H22N2O6S/c27-23(32-21-13-11-20(12-14-21)26(29)30)22(17-33-16-19-9-5-2-6-10-19)25-24(28)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,28)/t22-/m0/s1
• InChIKey: LQPKVCBYFUURJM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(benzylsulfanyl)propanoate
• IUPAC Traditional name: 4-nitrophenyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(benzylsulfanyl)propanoate
• Synonyms: Nα-Z-S-benzyl-L-cysteine 4-nitrophenyl ester; Z-Cys(Bzl)-ONp; Nα-Z-S-苄基-L-半胱氨酸 4-硝基苯酯

Database IDs

• CAS Number: 3401-37-4
• MDL Number: MFCD00024660
• Beilstein Number: 1898096
• PubChem SID: 24890236; 162233441
• PubChem CID: 14607556

CALCULATED PROPERTIES

• Acid pKa: 12.701902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3839927
• LogD (pH = 7.4): 5.383991
• Log P: 5.3839927
• Molar Refractivity: 125.0878 cm^3
• Polarizability: 48.148495 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H22N2O6S