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

• ChemBase ID: 207928
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O5/c1-9(14(21)22)16-12(19)7-4-8-18-13(20)10-5-2-3-6-11(10)17-15(18)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t9-/m0/s1
• InChIKey: QGWSYLMGCZTPBR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263838
• PubChem CID: 6352405

CALCULATED PROPERTIES

• Acid pKa: 3.3995783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0002317
• LogD (pH = 7.4): -2.3153028
• Log P: 1.0877619
• Molar Refractivity: 81.5092 cm^3
• Polarizability: 30.23138 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