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

• ChemBase ID: 215390
• Molecular Formular: C27H31N5O7S
• Molecular Mass: 569.62934
• Monoisotopic Mass: 569.19441936
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O7S/c1-40-14-13-19(23(34)30-20(26(37)38)11-12-22(28)33)29-24(35)21(15-16-7-3-2-4-8-16)32-25(36)17-9-5-6-10-18(17)31-27(32)39/h2-10,19-21H,11-15H2,1H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,39)(H,37,38)/t19-,20+,21-/m0/s1
• InChIKey: JMKMHYFYIXEPOK-HBMCJLEFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271300
• PubChem CID: 16405989

CALCULATED PROPERTIES

• Acid pKa: 3.7441702
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.014143975
• LogD (pH = 7.4): -1.5451941
• Log P: 1.7419946
• Molar Refractivity: 148.1664 cm^3
• Polarizability: 56.334858 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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