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

• ChemBase ID: 212745
• Molecular Formular: C24H25N5O7
• Molecular Mass: 495.4846
• Monoisotopic Mass: 495.17539817
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C24H25N5O7/c1-13(20(31)27-17(23(34)35)12-19(25)30)26-21(32)18(11-14-7-3-2-4-8-14)29-22(33)15-9-5-6-10-16(15)28-24(29)36/h2-10,13,17-18H,11-12H2,1H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,36)(H,34,35)/t13-,17-,18-/m0/s1
• InChIKey: HQRTUJYEEJMNTO-KKXDTOCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268655
• PubChem CID: 16404634

CALCULATED PROPERTIES

• Acid pKa: 3.5851285
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.1077968
• LogD (pH = 7.4): -2.5463188
• Log P: 0.80190504
• Molar Refractivity: 126.3227 cm^3
• Polarizability: 47.787804 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds