(2R)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-4-methylpentanoic acid

• ChemBase ID: 211261
• Molecular Formular: C27H31N5O7
• Molecular Mass: 537.56434
• Monoisotopic Mass: 537.22234836
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C27H31N5O7/c1-15(2)12-20(26(37)38)30-23(34)19(14-22(28)33)29-24(35)21(13-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)31-27(32)39/h3-11,15,19-21H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,39)(H,37,38)/t19-,20+,21-/m0/s1
• InChIKey: FXTAZCQJEQCLEF-HBMCJLEFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267171
• PubChem CID: 16403759

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.32712698
• LogD (pH = 7.4): -1.2188915
• Log P: 2.0560153
• Molar Refractivity: 139.9963 cm^3
• Polarizability: 53.270016 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 3.7723682
• H Acceptors: 7
• H Donor: 5

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds