tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate

• ChemBase ID: 5585
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C(=O)c1c(Cl)cccc1NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
• InChIKey: GBHYPZDGTWSQFR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
• Synonyms: [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• PubChem SID: 99444427; 160969013
• PubChem CID: 5288602

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.962084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2017303
• LogD (pH = 7.4): 4.2017193
• Log P: 4.2017303
• Molar Refractivity: 94.032 cm^3
• Polarizability: 35.68139 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -4.42
• Solubility (Water): 1.34e-02 g/l

DETAILS

DrugBank - DB07956

Drug information: experimental