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

• ChemBase ID: 208366
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)NCCCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C17H21N3O5S/c1-26-10-8-13(15(23)18-9-4-7-14(21)22)20-16(24)11-5-2-3-6-12(11)19-17(20)25/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,23)(H,19,25)(H,21,22)/t13-/m0/s1
• InChIKey: HMRQAEWQNCYMRR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264276
• PubChem CID: 1783632

CALCULATED PROPERTIES

• Acid pKa: 3.8914459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1252484
• LogD (pH = 7.4): -1.4788432
• Log P: 1.7391902
• Molar Refractivity: 98.5979 cm^3
• Polarizability: 36.943123 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds