(2S)-5-(carbamoylamino)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

• ChemBase ID: 213173
• Molecular Formular: C24H27N5O6
• Molecular Mass: 481.50108
• Monoisotopic Mass: 481.19613361
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N5O6/c1-28-18-12-6-5-10-16(18)21(31)29(24(28)35)19(14-15-8-3-2-4-9-15)20(30)27-17(22(32)33)11-7-13-26-23(25)34/h2-6,8-10,12,17,19H,7,11,13-14H2,1H3,(H,27,30)(H,32,33)(H3,25,26,34)/t17-,19-/m0/s1
• InChIKey: XCCPELSYJIDVCL-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

Database IDs

• PubChem SID: 164269083
• PubChem CID: 16404899

CALCULATED PROPERTIES

• Acid pKa: 3.5402317
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0428901
• LogD (pH = 7.4): -2.4529002
• Log P: 0.9100763
• Molar Refractivity: 125.1153 cm^3
• Polarizability: 47.65681 Å^3
• Polar Surface Area: 162.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds