CAS 170848-34-7|CAS 93267-04-0|methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate|3-Iodo-L-alanine methyl ester, N-BOC protected|methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoat...

General Information

Structure

Molecular Formula

C₉H₁₆INO₄

Molecular Mass

329.13211

Exact Mass

329.012406

Charge

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

Canonic Smiles

IC[C@H](C(=O)OC)NC(=O)OC(C)(C)C

Isomeric Smiles

IC[C@H](C(=O)OC)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

12.2689295

H Acceptors

H Donor

LogD (pH = 5.5)

1.8268275

LogD (pH = 7.4)

1.8268224

Log P

1.8268275

Molar Refractivity

63.1203

Polarizability

25.272346

Polar Surface Area

64.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

3-Iodo-L-alanine methyl ester, N-BOC protectedMethyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoateN-(叔丁氧基羰基)-3-碘-D-丙氨酸甲酯Boc-3-碘-D-丙氨酸甲酯Boc-β-iodo-D-Ala-OMeBoc-3-iodo-D-Ala-OMeBoc-3-iodo-D-alanine methyl esterN-(tert-Butoxycarbonyl)-3-iodo-D-alanine methyl esterBOC-3-IODO-D-ALANINE METHYL ESTER

IUPAC Traditional name

methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoate

Names and Identifiers

Registration numbers

PubChem SID

16207568224866681

CAS Number

170848-34-793267-04-0

PubChem CID

11416215

MDL Number

MFCD00216580