(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]butanoic acid

• ChemBase ID: 213077
• 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)CCC(=O)N)C(C)C)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O7/c1-15(2)22(24(35)29-19(26(37)38)12-13-21(28)33)31-23(34)20(14-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)30-27(32)39/h3-11,15,19-20,22H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,39)(H,31,34)(H,37,38)/t19-,20-,22-/m0/s1
• InChIKey: IMFXEMMCUDVMQE-ONTIZHBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268987
• PubChem CID: 16404839

CALCULATED PROPERTIES

• Acid pKa: 3.7723188
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.24911907
• LogD (pH = 7.4): -1.2968687
• Log P: 1.9780614
• Molar Refractivity: 140.0733 cm^3
• Polarizability: 53.270016 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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