(2S)-2-amino-2-methylpent-4-enoic acid

• ChemBase ID: 141602
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CC(CC=C)(C(=O)O)N
• Canonical SMILES: CC(C(=O)O)(CC=C)N
• InChI: InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m0/s1
• InChIKey: QMBTZYHBJFPEJB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-methylpent-4-enoic acid; 2-amino-2-methylpent-4-enoic acid
• IUPAC Traditional name: (2S)-2-amino-2-methylpent-4-enoic acid; 2-amino-2-methylpent-4-enoic acid
• Synonyms: (S)-2-Amino-2-methyl-4-pentenoic acid; (S)-(-)-α-Allylalanine; (S)-(-)-alpha-Allylalanine; (S)-(-)-2-Amino-2-methyl-4-pentenoic acid; (S)-2-氨基-2-甲基-4-戊烯酸; (S)-(-)-α-烯丙基丙氨酸

Database IDs

• CAS Number: 96886-55-4
• MDL Number: MFCD00145248
• PubChem SID: 162235836
• PubChem CID: 2724753

CALCULATED PROPERTIES

• Acid pKa: 2.6549091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7453505
• LogD (pH = 7.4): -1.7467518
• Log P: -1.7450513
• Molar Refractivity: 34.3797 cm^3
• Polarizability: 13.588985 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
• Optical Rotation: -14 (c=1.3 in 1N HCl)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 99%, ee 99+%
• Optical Purity: ee: ≥98.0% (HPLC)
• Impurities: ≤15% water
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 691011

Packaging
100, 500 mg in glass bottle