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

• ChemBase ID: 208590
• Molecular Formular: C23H25N5O6
• Molecular Mass: 467.4745
• Monoisotopic Mass: 467.18048355
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[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)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O6/c24-22(33)25-12-6-11-17(21(31)32)26-19(29)18(13-14-7-2-1-3-8-14)28-20(30)15-9-4-5-10-16(15)27-23(28)34/h1-5,7-10,17-18H,6,11-13H2,(H,26,29)(H,27,34)(H,31,32)(H3,24,25,33)/t17-,18-/m0/s1
• InChIKey: KLWBFPKFLJJMDB-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264500
• PubChem CID: 1784724

CALCULATED PROPERTIES

• Acid pKa: 3.4972713
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.29829034
• LogD (pH = 7.4): -1.6802331
• Log P: 1.6960102
• Molar Refractivity: 121.9994 cm^3
• Polarizability: 45.82894 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds