(2S)-2-amino-4-(ethylcarbamoyl)butanoic acid

• ChemBase ID: 797103
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)([C@H](CCC(=O)NCC)N)O
• 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-(ethylcarbamoyl)butanoic acid
• IUPAC Traditional name: theanine
• Synonyms: (S)-2-AMino-5-(ethylaMino)-5-oxopentanoic acid

Database IDs

• CAS Number: 3081-61-6

CALCULATED PROPERTIES

• Acid pKa: 2.3528357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.420412
• LogD (pH = 7.4): -3.4250932
• Log P: -3.4203732
• 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

Product Information

• Purity: 97%