2-amino-3-methylpentanoic acid

• ChemBase ID: 102542
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCC(C)C(N)C(=O)O
• Canonical SMILES: CCC(C(C(=O)O)N)C
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChIKey: AGPKZVBTJJNPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylpentanoic acid
• IUPAC Traditional name: hile; L(+)-isoleucine
• Synonyms: 2-Amino-3-Methylpentanoic Acid; DL-ISOLEUCINE; (+/-)-2-Amino-3-methylpentanoic acid; H-DL-Ile-OH; DL-Isoleucine; DL-ALLO-ISOLEUCINE; DL-异亮氨酸

Database IDs

• CAS Number: 443-79-8; 3017-04-8
• EC Number: 207-139-8
• MDL Number: MFCD00004268
• Beilstein Number: 1721796
• Merck Index: 145179
• PubChem SID: 162088475
• PubChem CID: 791

CALCULATED PROPERTIES

• Acid pKa: 2.7913082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5088165
• LogD (pH = 7.4): -1.5107228
• Log P: -1.5084066
• Molar Refractivity: 34.0939 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280°C (dec.); ca 280°C dec.

Safety Information

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

Product Information

• Purity: ≥99%; 98%; 99%

DETAILS

MP Biomedicals - 05208826

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204585

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102082

Purity: 99+%
Crystalline
Essentially free of leucine.