(2S)-2-[4-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanamido]-2-phenylacetic acid

• ChemBase ID: 207995
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O5/c24-16(22-17(19(26)27)13-7-2-1-3-8-13)11-6-12-23-18(25)14-9-4-5-10-15(14)21-20(23)28/h1-5,7-10,17H,6,11-12H2,(H,21,28)(H,22,24)(H,26,27)/t17-/m0/s1
• InChIKey: URYKCRLUOMGZIV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164263905
• PubChem CID: 1782126

CALCULATED PROPERTIES

• Acid pKa: 3.4365726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4028562
• LogD (pH = 7.4): -0.9379924
• Log P: 2.4554272
• Molar Refractivity: 101.3732 cm^3
• Polarizability: 37.899517 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds