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

• ChemBase ID: 146446
• Molecular Formular: C9H16INO4
• Molecular Mass: 329.13211
• Monoisotopic Mass: 329.012406
• SMILES: CC(C)(C)OC(=O)N[C@@H](CI)C(=O)OC
• 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-/m0/s1
• InChIKey: UGZBFCCHLUWCQI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoate
• Synonyms: N-(tert-Butoxycarbonyl)-3-iodo-L-alanine methyl ester; Boc-3-iodo-L-alanine methyl ester; Boc-β-iodo-Ala-OMe; (R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate; (R)-METHYL 2-(TERT-BUTOXYCARBONYLAMINO)-3-IODOPROPANOATE; N-(叔丁氧基羰基)-3-碘-L-丙氨酸甲酯; Boc-3-碘-L-丙氨酸甲酯

Database IDs

• CAS Number: 93267-04-0; 889670-02-4
• MDL Number: MFCD00216579
• Beilstein Number: 4422011
• PubChem SID: 24849105; 24866680; 162240642
• PubChem CID: 10903591

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(lit.)
• Optical Rotation: [α]22/D -4°, c = 2 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 95+%; 98%; 99%
• Linear Formula: ICH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 426024

Packaging
1 g in glass bottle

Sigma Aldrich - 15126

Packaging
5 g in poly bottle