(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-hydroxybutanoic acid

• ChemBase ID: 213067
• Molecular Formular: C25H27N5O8
• Molecular Mass: 525.51058
• Monoisotopic Mass: 525.18596285
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O8/c1-13(31)20(24(36)37)29-21(33)17(12-19(26)32)27-22(34)18(11-14-7-3-2-4-8-14)30-23(35)15-9-5-6-10-16(15)28-25(30)38/h2-10,13,17-18,20,31H,11-12H2,1H3,(H2,26,32)(H,27,34)(H,28,38)(H,29,33)(H,36,37)/t13?,17-,18-,20-/m0/s1
• InChIKey: HHOVWAMNSHGGGN-NEWQGEITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164268977
• PubChem CID: 16404832

CALCULATED PROPERTIES

• Acid pKa: 3.5348108
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.7866143
• LogD (pH = 7.4): -3.1931837
• Log P: 0.1715701
• Molar Refractivity: 132.2852 cm^3
• Polarizability: 50.287556 Å^3
• Polar Surface Area: 208.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds