(2S)-2-amino-3-(tert-butoxy)propanoic acid

• ChemBase ID: 132991
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: CC(C)(C)OC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)COC(C)(C)C
• InChI: InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
• InChIKey: DDCPKNYKNWXULB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(tert-butoxy)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(tert-butoxy)propanoic acid
• Synonyms: (S)-2-Amino-3-(tert-butoxy)propanoic acid; O-tert-Butyl-L-serine

Database IDs

• CAS Number: 18822-58-7
• MDL Number: MFCD00066088
• Beilstein Number: 2500118
• PubChem SID: 162227268; 24852357; 24891902
• PubChem CID: 7004940

CALCULATED PROPERTIES

• Acid pKa: 2.5221555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1881094
• LogD (pH = 7.4): -2.202789
• Log P: -2.1882725
• Molar Refractivity: 40.5978 cm^3
• Polarizability: 16.397003 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.)
• Optical Rotation: [α]20/D -16.5±1°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H15NO3