methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 146663
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C[C@H](C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m1/s1
• InChIKey: GJDICGOCZGRDFM-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: N-(tert-Butoxycarbonyl)-D-alanine methyl ester; Boc-D-alanine methyl ester; Boc-D-Ala-OMe; N-(叔丁氧羰基)-D-丙氨酸甲酯; Boc-D-丙氨酸甲酯

Database IDs

• CAS Number: 91103-47-8
• MDL Number: MFCD00191865
• Beilstein Number: 4310313
• PubChem SID: 24849037; 24865949; 162240856
• PubChem CID: 637612

CALCULATED PROPERTIES

• Acid pKa: 13.468555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0592802
• LogD (pH = 7.4): 1.0592798
• Log P: 1.0592802
• Molar Refractivity: 50.1394 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +45°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 414646

Packaging
10 g in glass bottle