benzyl (2S)-3-methyl-2-[({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)amino]butanoate

• ChemBase ID: 166063
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: C(N[C@@H](C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)c1ccccc1c1nnn[nH]1
• Canonical SMILES: CC([C@@H](C(=O)OCc1ccccc1)NCc1ccc(cc1)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C26H27N5O2/c1-18(2)24(26(32)33-17-20-8-4-3-5-9-20)27-16-19-12-14-21(15-13-19)22-10-6-7-11-23(22)25-28-30-31-29-25/h3-15,18,24,27H,16-17H2,1-2H3,(H,28,29,30,31)/t24-/m0/s1
• InChIKey: LNQMWQPHRJGJQL-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-3-methyl-2-[({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)amino]butanoate
• IUPAC Traditional name: benzyl (2S)-3-methyl-2-[({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)amino]butanoate
• Synonyms: N-[[2'-(1H-Tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Phenylmethyl Ester; N-[[2'-(1H-Tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Benzyl Ester; Des(oxopentyl) Valsartan Benzyl Ester

Database IDs

• CAS Number: 676129-93-4
• PubChem SID: 162260196
• PubChem CID: 58618218

CALCULATED PROPERTIES

• Acid pKa: 4.225055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.667224
• LogD (pH = 7.4): 3.6550245
• Log P: 3.6269653
• Molar Refractivity: 140.7602 cm^3
• Polarizability: 51.423992 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethylformamide; DMSO
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D288495

Valsartan (V095750) intermediate.