methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate

• ChemBase ID: 88775
• Molecular Formular: C9H16INO4
• Molecular Mass: 329.13211
• Monoisotopic Mass: 329.012406
• SMILES: IC[C@H](C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: IC[C@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m1/s1
• InChIKey: UGZBFCCHLUWCQI-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoate
• Synonyms: Methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoate; 3-Iodo-L-alanine methyl ester, N-BOC protected; Boc-β-iodo-D-Ala-OMe; N-(tert-Butoxycarbonyl)-3-iodo-D-alanine methyl ester; Boc-3-iodo-D-alanine methyl ester; Boc-3-iodo-D-Ala-OMe; BOC-3-IODO-D-ALANINE METHYL ESTER; N-(叔丁氧基羰基)-3-碘-D-丙氨酸甲酯; Boc-3-碘-D-丙氨酸甲酯

Database IDs

• CAS Number: 93267-04-0; 170848-34-7
• MDL Number: MFCD00216580
• PubChem SID: 24866681; 162075682
• PubChem CID: 11416215

CALCULATED PROPERTIES

• Acid pKa: 12.2689295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8268275
• LogD (pH = 7.4): 1.8268224
• Log P: 1.8268275
• Molar Refractivity: 63.1203 cm^3
• Polarizability: 25.272346 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C; 55-59 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: ICH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 426032

Packaging
1, 5 g in glass bottle