(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

• ChemBase ID: 102562
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O
• Canonical SMILES: N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
• InChIKey: HSQGMTRYSIHDAC-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
• Synonyms: Leu-Ala; L-LEUCYL-L-ALANINE; L-Leucyl-L-alanin; L-Leucyl-L-alanine; Leu-Ala; L-Leucyl-L-alanine hydrate; Leu-Ala hydrate

Database IDs

• CAS Number: 7298-84-2; 7298-84-2(anhydrous)
• EC Number: 230-737-5
• MDL Number: MFCD00149112; MFCD00002641
• Beilstein Number: 1726165
• PubChem SID: 162088699; 24896519; 24896356
• PubChem CID: 81721

CALCULATED PROPERTIES

• Acid pKa: 3.9638636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1318178
• LogD (pH = 7.4): -2.1575065
• Log P: -2.1258256
• Molar Refractivity: 51.4683 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C
• Optical Rotation: [α]20/D +19±3°, c = 2% in methanol

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (TLC); 99%
• Packaging: vial of 2 mg
• Linear Formula: (CH3)2CHCH2CH(NH2)CONHCH(CH3)COOH; (CH3)2CHCH2CH(NH2)CONHCH(CH3)COOH · xH2O

DETAILS

MP Biomedicals - 02102167

Purity: 99%
Crystalline

Sigma Aldrich - L3915

Application
Enhances the fluorescence in phenylalanine-ninhydrin reactions.

Sigma Aldrich - 61960

Other Notes
Used as fluorescence intensifier in fluorimetric methods for the determination of phenylalanine1,2