{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid

• ChemBase ID: 6385
• Molecular Formular: C16H23NO6Se
• Molecular Mass: 404.31692
• Monoisotopic Mass: 405.06905846
• SMILES: [Se](=O)(Cc1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)O
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)C[Se](=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
• InChIKey: CEUSGDKNGCAEAX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid
• IUPAC Traditional name: {4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid
• Synonyms: (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid

Database IDs

• PubChem SID: 162103454
• PubChem CID: 25111933

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.585961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2507
• LogD (pH = 7.4): 1.2506973
• Log P: 1.2507
• Molar Refractivity: 96.2981 cm^3
• Polarizability: 32.4722 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.48
• LOG S: -4.06
• Solubility (Water): 3.56e-02 g/l

DETAILS

DrugBank - DB08783

Drug information: experimental