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51021-87-5 molecular structure
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methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

ChemBase ID: 287554
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
InChI:
InChI=1S/C15H21NO4/c1-11(2)9-13(14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKey:
TXGKPHCJHIILKF-ZDUSSCGKSA-N

Cite this record

CBID:287554 http://www.chembase.cn/molecule-287554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
IUPAC Traditional name
methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
Synonyms
(S)-Methyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate
CAS Number
51021-87-5
MDL Number
MFCD03424106
PubChem SID
180673085
PubChem CID
2063832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD157333 Please log in.
Data Source Data ID
PubChem 2063832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.490536  H Acceptors
H Donor LogD (pH = 5.5) 2.9839036 
LogD (pH = 7.4) 2.9839034  Log P 2.9839036 
Molar Refractivity 74.62 cm3 Polarizability 29.57797 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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