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

• ChemBase ID: 208225
• Molecular Formular: C14H15N3O5
• Molecular Mass: 305.286
• Monoisotopic Mass: 305.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21)/t8-/m0/s1
• InChIKey: VQRQBKYESYFJRF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264135
• PubChem CID: 6352485

CALCULATED PROPERTIES

• Acid pKa: 3.2206116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4588119
• LogD (pH = 7.4): -2.6426842
• Log P: 0.7991007
• Molar Refractivity: 76.7542 cm^3
• Polarizability: 28.410955 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds