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

• ChemBase ID: 212677
• Molecular Formular: C25H26N6O8
• Molecular Mass: 538.50934
• Monoisotopic Mass: 538.18121182
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H26N6O8/c26-19(32)11-16(21(34)29-17(24(37)38)12-20(27)33)28-22(35)18(10-13-6-2-1-3-7-13)31-23(36)14-8-4-5-9-15(14)30-25(31)39/h1-9,16-18H,10-12H2,(H2,26,32)(H2,27,33)(H,28,35)(H,29,34)(H,30,39)(H,37,38)/t16-,17-,18-/m0/s1
• InChIKey: ATCHGOLYEHIEHK-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268587
• PubChem CID: 16404595

CALCULATED PROPERTIES

• Acid pKa: 3.5101063
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.6288066
• LogD (pH = 7.4): -4.019249
• Log P: -0.64684945
• Molar Refractivity: 134.1803 cm^3
• Polarizability: 50.913063 Å^3
• Polar Surface Area: 231.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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