[(2S)-2-amino-2-carboxyethoxy](hydroxy)vanadiumtris(olate)

• ChemBase ID: 3658
• Molecular Formular: C3H7NO7V---
• Molecular Mass: 220.03168
• Monoisotopic Mass: 219.96621107
• SMILES: N[C@@H](CO[V](O)([O-])([O-])[O-])C(=O)O
• Canonical SMILES: OC(=O)[C@H](CO[V](O)([O-])([O-])[O-])N
• InChI: InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1
• InChIKey: SYKYEBJDHHGBFL-PUAMRSTPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-amino-2-carboxyethoxy](hydroxy)vanadiumtris(olate)
• IUPAC Traditional name: serine vanadate
• Synonyms: SVA; Serine Vanadate

Database IDs

• PubChem SID: 160967096; 46506158
• PubChem CID: 17754186

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2462233
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -5.8273897
• LogD (pH = 7.4): -5.978204
• Log P: -5.825536
• Molar Refractivity: 27.7199 cm^3
• Polarizability: 15.250561 Å^3
• Polar Surface Area: 161.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.53
• LOG S: -0.92
• Solubility (Water): 3.25e+01 g/l

DETAILS

DrugBank - DB04031

Drug information: experimental