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

• ChemBase ID: 209343
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O5S/c1-25-9-7-12(15(22)23)17-13(20)6-8-19-14(21)10-4-2-3-5-11(10)18-16(19)24/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,24)(H,22,23)/t12-/m0/s1
• InChIKey: GHKWZOMDTMZQJV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265253
• PubChem CID: 1786288

CALCULATED PROPERTIES

• Acid pKa: 3.387983
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6485366
• LogD (pH = 7.4): -1.9554325
• Log P: 1.4505291
• Molar Refractivity: 93.8429 cm^3
• Polarizability: 35.117626 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds