(2S)-2-amino(1-13C)pentanoic acid

• ChemBase ID: 135211
• Molecular Formular: C5H11NO2
• Molecular Mass: 118.13899484
• Monoisotopic Mass: 118.08233344
• SMILES: CCC[C@@H]([13C](=O)O)N
• Canonical SMILES: CCC[C@@H]([13C](=O)O)N
• InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i5+1
• InChIKey: SNDPXSYFESPGGJ-TXZHAAMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1-^1^3C)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino(1-^1^3C)pentanoic acid
• Synonyms: S-(+)-2-Aminopentanoic acid-carboxy-13C; L-Norvaline-1-13C; S-(+)-2-氨基戊酸-羧基-13C; L-正缬氨酸-1-13C

Database IDs

• MDL Number: MFCD04118124
• PubChem SID: 162229486
• PubChem CID: 71309154

CALCULATED PROPERTIES

• Acid pKa: 2.7136745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8736948
• LogD (pH = 7.4): -1.8761299
• Log P: -1.8733752
• Molar Refractivity: 29.6223 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.14 by atom % calculation
• Linear Formula: CH3(CH2)2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 570117

Packaging
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.