2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutanoic acid

• ChemBase ID: 102705
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: CC(C)C(/N=C(\O)/C1CCCN1)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)/N=C(/C1CCCN1)\O)C
• InChI: InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: AWJGUZSYVIVZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutanoic acid
• Synonyms: L-Prolyl-L-Valine; PRO-VAL

Database IDs

• CAS Number: 52899-09-9
• PubChem SID: 162089831
• PubChem CID: 142984

CALCULATED PROPERTIES

• Acid pKa: 4.1477695
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8240393
• LogD (pH = 7.4): -3.5039225
• Log P: -1.6037066
• Molar Refractivity: 54.879 cm^3
• Polarizability: 21.67777 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02102738

Crystalline