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

• ChemBase ID: 797698
• Molecular Formular: C31H35N5O3
• Molecular Mass: 525.6413
• Monoisotopic Mass: 525.27399001
• SMILES: C(=O)([C@H](C(C)C)N(C(=O)CCCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1)OCc1ccccc1
• Canonical SMILES: CCCCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
• InChIKey: VXKKFWDUSKMRNO-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate
• IUPAC Traditional name: benzyl (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate
• Synonyms: (S)-Benzyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)Methyl)pentanaMido)-3-Methylbutanoate

Database IDs

• CAS Number: 137863-20-8

CALCULATED PROPERTIES

• Acid pKa: 4.232597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3354793
• LogD (pH = 7.4): 4.863483
• Log P: 6.4636054
• Molar Refractivity: 164.155 cm^3
• Polarizability: 60.292065 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%