benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-chloro-2-{[(diethoxyphosphoryl)methyl]amino}phenyl)carbamoyl]propanoate

• ChemBase ID: 84768
• Molecular Formular: C30H35ClN3O8P
• Molecular Mass: 632.040961
• Monoisotopic Mass: 631.18502941
• SMILES: P(=O)(CNc1c(cc(cc1)Cl)NC(=O)C[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CNc1ccc(cc1NC(=O)C[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)Cl)OCC
• InChI: InChI=1S/C30H35ClN3O8P/c1-3-41-43(38,42-4-2)21-32-25-16-15-24(31)17-26(25)33-28(35)18-27(29(36)39-19-22-11-7-5-8-12-22)34-30(37)40-20-23-13-9-6-10-14-23/h5-17,27,32H,3-4,18-21H2,1-2H3,(H,33,35)(H,34,37)/t27-/m1/s1
• InChIKey: IJNDGMZIIOOMQQ-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-chloro-2-{[(diethoxyphosphoryl)methyl]amino}phenyl)carbamoyl]propanoate
• IUPAC Traditional name: benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-chloro-2-{[(diethoxyphosphoryl)methyl]amino}phenyl)carbamoyl]propanoate
• Synonyms: benzyl 2-{[(benzyloxy)carbonyl]amino}-4-(5-chloro-2-{[(diethoxyphosphoryl)methyl]amino}anilino)-4-oxobutanoate

Database IDs

• MDL Number: MFCD01566882
• PubChem SID: 162071884
• PubChem CID: 44119010

CALCULATED PROPERTIES

• Acid pKa: 12.368456
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.1145697
• LogD (pH = 7.4): 5.1145654
• Log P: 5.1145697
• Molar Refractivity: 163.9088 cm^3
• Polarizability: 63.234234 Å^3
• Polar Surface Area: 141.29 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false