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

• ChemBase ID: 214924
• Molecular Formular: C30H29N5O7
• Molecular Mass: 571.58056
• Monoisotopic Mass: 571.20669829
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H29N5O7/c31-25(36)17-22(26(37)33-23(29(40)41)15-18-9-3-1-4-10-18)32-27(38)24(16-19-11-5-2-6-12-19)35-28(39)20-13-7-8-14-21(20)34-30(35)42/h1-14,22-24H,15-17H2,(H2,31,36)(H,32,38)(H,33,37)(H,34,42)(H,40,41)/t22-,23-,24-/m0/s1
• InChIKey: NAMNDEDICDMDJM-HJOGWXRNSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270834
• PubChem CID: 16405586

CALCULATED PROPERTIES

• Acid pKa: 3.7241871
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.68279195
• LogD (pH = 7.4): -0.83738816
• Log P: 2.4582314
• Molar Refractivity: 150.9417 cm^3
• Polarizability: 57.300636 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds