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

• ChemBase ID: 215543
• Molecular Formular: C27H30N6O8
• Molecular Mass: 566.5625
• Monoisotopic Mass: 566.21251195
• 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)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[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/C27H30N6O8/c28-21(34)12-10-18(23(36)31-19(26(39)40)11-13-22(29)35)30-24(37)20(14-15-6-2-1-3-7-15)33-25(38)16-8-4-5-9-17(16)32-27(33)41/h1-9,18-20H,10-14H2,(H2,28,34)(H2,29,35)(H,30,37)(H,31,36)(H,32,41)(H,39,40)/t18-,19-,20-/m0/s1
• InChIKey: UECHFPBHKIBUCF-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271453
• PubChem CID: 16406119

CALCULATED PROPERTIES

• Acid pKa: 3.6327348
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.9333156
• LogD (pH = 7.4): -3.4009202
• Log P: -0.06952707
• Molar Refractivity: 143.6903 cm^3
• Polarizability: 54.560345 Å^3
• Polar Surface Area: 231.09 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds