(2R,3S)-2-amino-3-methylpentanoic acid

• ChemBase ID: 107685
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC[C@H](C)[C@@H](N)C(=O)O
• Canonical SMILES: CC[C@@H]([C@H](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)/t4-,5+/m0/s1
• InChIKey: AGPKZVBTJJNPAG-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-amino-3-methylpentanoic acid
• IUPAC Traditional name: hile; D-alloisoleucine
• Synonyms: (2R,3S)-2-Amino-3-methylpentanoic acid; D-allo-Isoleucine; H-D-allo-Ile-OH; (2RS,3SR)-2-Amino-3-methylpentanoic acid; DL-Alloisoleucine; DL-allo-Isoleucine; D-ALLOISOLEUCINE; D-allo-异亮氨酸; (2RS,3SR)-2-氨基-3-甲基戊酸; DL-别异白氨酸; DL-别异亮氨酸

Database IDs

• CAS Number: 3107-04-8; 1509-35-9
• EC Number: 221-464-2; 216-143-9
• MDL Number: MFCD00065934; MFCD00066445
• Beilstein Number: 1721794; 1721795
• PubChem SID: 24895900; 24845868; 24888518; 24845869; 162093517
• PubChem CID: 94206

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: ~285 °C (dec.); 291 °C (dec.)(lit.); ca 285°C dec.
• Optical Rotation: [α]20/D -37±2°, c = 5% in 6 M HCl; [α]20/D -38° in 6 M HCl; -37 (c=1 in 5N HCl)

Safety Information

• RTECS: BA2930000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (NT); 97%; 98%
• Grade: puriss.
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Impurities: ~1% D-isoleucine and L-alloisoleucine; ≤0.6% DL-isoleucine (GC)
• Linear Formula: CH3CH2CH(CH3)CH(NH2)CO2H; CH3CH2CH(CH3)CH(NH2)COOH

DETAILS

MP Biomedicals - 05204593

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I0380

包装
50 mg in poly bottle

Sigma Aldrich - 860719

Packaging
1 g in glass bottle
500 mg in glass bottle