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

• ChemBase ID: 210449
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H23N3O5/c1-3-11(2)15(17(24)25)20-14(22)9-6-10-21-16(23)12-7-4-5-8-13(12)19-18(21)26/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,19,26)(H,20,22)(H,24,25)/t11?,15-/m0/s1
• InChIKey: INMSUZVPEUZFLL-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266359
• PubChem CID: 16403299

CALCULATED PROPERTIES

• Acid pKa: 3.6338966
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5571406
• LogD (pH = 7.4): -0.91113484
• Log P: 2.4198258
• Molar Refractivity: 95.1058 cm^3
• Polarizability: 35.70595 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds