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

• ChemBase ID: 215546
• 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)CCSC)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C27H31N5O7S/c1-40-14-13-20(26(37)38)30-23(34)19(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: MOIBPFQFWOCHBY-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271456
• PubChem CID: 16406122

CALCULATED PROPERTIES

• Acid pKa: 3.7439532
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.01435361
• LogD (pH = 7.4): -1.5452868
• 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

• Classification: Derivatives & analogs of Natural Compounds