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

• ChemBase ID: 211698
• Molecular Formular: C28H34N4O7
• Molecular Mass: 538.59216
• Monoisotopic Mass: 538.24274945
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[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)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O7/c1-28(2,3)39-27(38)29-16-10-9-15-21(25(35)36)30-23(33)22(17-18-11-5-4-6-12-18)32-24(34)19-13-7-8-14-20(19)31-26(32)37/h4-8,11-14,21-22H,9-10,15-17H2,1-3H3,(H,29,38)(H,30,33)(H,31,37)(H,35,36)/t21-,22-/m0/s1
• InChIKey: JSIMSAQSHUSDLG-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-(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-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]hexanoic acid

Database IDs

• PubChem SID: 164267608
• PubChem CID: 16404018

CALCULATED PROPERTIES

• Acid pKa: 3.4200618
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.0789971
• LogD (pH = 7.4): 0.74957407
• Log P: 4.147375
• Molar Refractivity: 143.3529 cm^3
• Polarizability: 54.55485 Å^3
• Polar Surface Area: 154.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds