(2S)-2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid

• ChemBase ID: 3185
• Molecular Formular: C9H10N2O2Se
• Molecular Mass: 257.1479
• Monoisotopic Mass: 257.99074857
• SMILES: N[C@@H](Cc1c[nH]c2cc[se]c12)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1[se]cc2)N
• InChI: InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1
• InChIKey: RKIAGDNYTCWCNV-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160966629; 46508230
• PubChem CID: 70789231; 15480320

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.4195817
• LogD (pH = 7.4): -2.4221623
• Log P: -2.4181423
• Molar Refractivity: 58.9436 cm^3
• Polarizability: 18.406288 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.3874233
• H Acceptors: 4
• H Donor: 2

ALOGPS 2.1

• Log P: -1.84
• LOG S: -1.09
• Solubility (Water): 2.12e+01 g/l

DETAILS

DrugBank - DB03513

Drug information: experimental