(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid

• ChemBase ID: 215612
• Molecular Formular: C29H36N4O7
• Molecular Mass: 552.61874
• Monoisotopic Mass: 552.25839951
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O7/c1-29(2,3)40-27(38)30-17-11-10-15-21(26(36)37)31-24(34)23(18-19-12-6-5-7-13-19)33-25(35)20-14-8-9-16-22(20)32(4)28(33)39/h5-9,12-14,16,21,23H,10-11,15,17-18H2,1-4H3,(H,30,38)(H,31,34)(H,36,37)/t21-,23-/m0/s1
• InChIKey: VPVKYGAEDWYKLF-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid

Database IDs

• PubChem SID: 164271522
• PubChem CID: 16406184

CALCULATED PROPERTIES

• Acid pKa: 3.462588
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3338298
• LogD (pH = 7.4): -0.024783617
• Log P: 3.3614414
• Molar Refractivity: 146.4688 cm^3
• Polarizability: 56.386326 Å^3
• Polar Surface Area: 145.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds