2-amino-4-(2H3)methyl(2H7)pentanoic acid

• ChemBase ID: 151076
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC(C)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChIKey: ROHFNLRQFUQHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(^2H₃)methyl(^2H₇)pentanoic acid
• IUPAC Traditional name: 2-amino-4-(^2H₃)methyl(^2H₇)pentanoic acid
• Synonyms: DL-Leucine-2,3,3,4,5,5,5,5′,5′,5′-d10; DL-Leucine-d10; DL-亮氨酸-2,3,3,4,5,5,5,5′,5′,5′-d10; DL-亮氨酸-d10

Database IDs

• CAS Number: 29909-01-1
• MDL Number: MFCD01073907
• PubChem SID: 24872747; 162245234
• PubChem CID: 16213561

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.5889318
• Log P: -1.5861572
• Molar Refractivity: 34.1709 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.787709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.58655

PROPERTIES

Physical Property

• Melting Point: 293-296 °C (subl.)(lit.)
• Mass Shift: M+10

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 141.23 by atom % calculation
• Linear Formula: (CD3)2CDCD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 492426

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.