methyl (2S)-2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 104204
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: Cl.CCC(C)[C@H](N)C(=O)OC
• Canonical SMILES: CCC([C@@H](C(=O)OC)N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5?,6-;/m0./s1
• InChIKey: GGTBEWGOPAFTTH-PQAGPIFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-methylpentanoate hydrochloride
• Synonyms: L-ISOLEUCINE METHYL ESTER HCl; L-ISOLEUCINE METHYL ESTER

Database IDs

• CAS Number: 18598-74-8
• EC Number: 242-437-1
• PubChem SID: 162092736
• PubChem CID: 12890353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0398047
• LogD (pH = 7.4): 0.5620186
• Log P: 0.89924663
• Molar Refractivity: 38.863 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02155099

Hydrochloride Crystalline

MP Biomedicals - 05201822

MP Biomedicals Rare Chemical collection