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

• ChemBase ID: 210427
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H23N3O5/c1-11(2)10-14(17(24)25)19-15(22)8-5-9-21-16(23)12-6-3-4-7-13(12)20-18(21)26/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,22)(H,20,26)(H,24,25)/t14-/m0/s1
• InChIKey: BKETUBLOINXZQC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266337
• PubChem CID: 1792121

CALCULATED PROPERTIES

• Acid pKa: 3.6375763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.48275742
• LogD (pH = 7.4): -0.98772806
• Log P: 2.341872
• Molar Refractivity: 95.1828 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