3-{[6-amino-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl](2-methylpropyl)carbamoyl}propanoic acid

• ChemBase ID: 232523
• Molecular Formular: C16H26N4O5
• Molecular Mass: 354.40144
• Monoisotopic Mass: 354.19031995
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCC(=O)O)CC(C)C)N)CC(C)C
• Canonical SMILES: CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CCC(=O)O)C
• InChI: InChI=1S/C16H26N4O5/c1-9(2)7-19(11(21)5-6-12(22)23)13-14(17)20(8-10(3)4)16(25)18-15(13)24/h9-10H,5-8,17H2,1-4H3,(H,22,23)(H,18,24,25)
• InChIKey: HJAMRPQPGBHWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-amino-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl](2-methylpropyl)carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl](2-methylpropyl)carbamoyl}propanoic acid
• Synonyms: N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-isobutyl-succinamic acid

Database IDs

• MDL Number: MFCD04624251
• PubChem SID: 164288433
• PubChem CID: 2400462

CALCULATED PROPERTIES

• Acid pKa: 4.205586
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9787621
• LogD (pH = 7.4): -2.7002702
• Log P: 0.33917224
• Molar Refractivity: 100.1491 cm^3
• Polarizability: 34.64422 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.71

Product Information

• Purity: 95%