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

• ChemBase ID: 209576
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O5/c23-15(21-16(18(25)26)12-6-2-1-3-7-12)10-11-22-17(24)13-8-4-5-9-14(13)20-19(22)27/h1-9,16H,10-11H2,(H,20,27)(H,21,23)(H,25,26)/t16-/m0/s1
• InChIKey: JCLFUUIUMCQGCN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265486
• PubChem CID: 1787000

CALCULATED PROPERTIES

• Acid pKa: 3.2890568
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.026471233
• LogD (pH = 7.4): -1.2616706
• Log P: 2.166766
• Molar Refractivity: 96.6182 cm^3
• Polarizability: 36.06949 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds