(2S)-2-amino-4-[(2H5)ethylcarbamoyl]butanoic acid

• ChemBase ID: 136285
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: CCNC(=O)CC[C@@H](C(=O)O)N
• Canonical SMILES: CCNC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
• InChIKey: DATAGRPVKZEWHA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(^2H₅)ethylcarbamoyl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[(^2H₅)ethylcarbamoyl]butanoic acid
• Synonyms: L-Theanine-(ethyl-d5); L-茶氨酸-乙基-d5

Database IDs

• MDL Number: MFCD09842666
• PubChem SID: 162230555
• PubChem CID: 71309703

CALCULATED PROPERTIES

• Acid pKa: 2.3531113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4204123
• LogD (pH = 7.4): -3.4250932
• Log P: -3.4203734
• Molar Refractivity: 42.7552 cm^3
• Polarizability: 16.951561 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C7D5H9O3N2

DETAILS

Sigma Aldrich - 660981

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.