(2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid

• ChemBase ID: 2747
• Molecular Formular: C9H10N2O2Se
• Molecular Mass: 257.1479
• Monoisotopic Mass: 257.99074857
• SMILES: N[C@@H](Cc1c[nH]c2[se]ccc12)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1c[nH]c2c1cc[se]2
• InChI: InChI=1S/C9H10N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7,11H,3,10H2,(H,12,13)/t7-/m0/s1
• InChIKey: MXAFHQSEFHIRDF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid
• Synonyms: (S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid

Database IDs

• PubChem SID: 160966195; 46509111
• PubChem CID: 15480321

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.56858134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.388675
• LogD (pH = 7.4): -2.3912477
• Log P: -2.387372
• Molar Refractivity: 59.2682 cm^3
• Polarizability: 17.855297 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.84
• LOG S: -1.08
• Solubility (Water): 2.13e+01 g/l

DETAILS

DrugBank - DB03043

Drug information: experimental