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

• ChemBase ID: 212511
• 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)C(CC)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: CCC([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/c1-3-15(2)22(26(37)38)31-23(34)19(14-21(28)33)29-24(35)20(13-16-9-5-4-6-10-16)32-25(36)17-11-7-8-12-18(17)30-27(32)39/h4-12,15,19-20,22H,3,13-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,39)(H,31,34)(H,37,38)/t15?,19-,20-,22-/m0/s1
• InChIKey: ZFMLCXCYJFDESP-OZVYSFRDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268421
• PubChem CID: 16404500

CALCULATED PROPERTIES

• Acid pKa: 3.7686698
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.4015077
• LogD (pH = 7.4): -1.1425743
• Log P: 2.1339688
• Molar Refractivity: 139.9193 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