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

• ChemBase ID: 212932
• Molecular Formular: C25H27N5O7
• Molecular Mass: 509.51118
• Monoisotopic Mass: 509.19104823
• 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)C)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O7/c1-14(21(32)28-18(24(35)36)11-12-20(26)31)27-22(33)19(13-15-7-3-2-4-8-15)30-23(34)16-9-5-6-10-17(16)29-25(30)37/h2-10,14,18-19H,11-13H2,1H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,37)(H,35,36)/t14-,18-,19-/m0/s1
• InChIKey: JNNGAQFTXYCCDK-JVPBZIDWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268842
• PubChem CID: 16404755

CALCULATED PROPERTIES

• Acid pKa: 3.657269
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.7495244
• LogD (pH = 7.4): -2.2316747
• Log P: 1.0905663
• Molar Refractivity: 131.0777 cm^3
• Polarizability: 49.614037 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds