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74683-70-8 molecular structure
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methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate

ChemBase ID: 814152
Molecular Formular: C12H14INO4
Molecular Mass: 363.14833
Monoisotopic Mass: 362.99675593
SMILES and InChIs

SMILES:
C(=O)([C@@H](CI)NC(=O)OCc1ccccc1)OC
Canonical SMILES:
IC[C@H](C(=O)OC)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C12H14INO4/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)/t10-/m1/s1
InChIKey:
CADXRZVJHPSEOI-SNVBAGLBSA-N

Cite this record

CBID:814152 http://www.chembase.cn/molecule-814152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
IUPAC Traditional name
methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
Synonyms
(S)-methyl 2-(benzyloxycarbonylamino)-3-iodopropanoate
CAS Number
74683-70-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36297 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36297 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.176407  H Acceptors
H Donor LogD (pH = 5.5) 2.497341 
LogD (pH = 7.4) 2.4973345  Log P 2.497341 
Molar Refractivity 73.9273 cm3 Polarizability 29.199558 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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