methyl (2S)-2-aminopentanoate hydrochloride

• ChemBase ID: 796573
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.C(=O)([C@H](CCC)N)OC
• Canonical SMILES: CCC[C@@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-4-5(7)6(8)9-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
• InChIKey: IODNYRVZHKRFIW-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-aminopentanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-aminopentanoate hydrochloride
• Synonyms: (S)-Methyl 2-aMinopentanoate hydrochloride

Database IDs

• CAS Number: 56558-30-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3391312
• LogD (pH = 7.4): 0.23428927
• Log P: 0.5342738
• Molar Refractivity: 34.3914 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%