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145586-17-0 molecular structure
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methyl 2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride

ChemBase ID: 55432
Molecular Formular: C15H23ClN2O4
Molecular Mass: 330.80712
Monoisotopic Mass: 330.13463491
SMILES and InChIs

SMILES:
N(CCCCC(N)C(=O)OC)C(=O)OCc1ccccc1.Cl
Canonical SMILES:
COC(=O)C(CCCCNC(=O)OCc1ccccc1)N.Cl
InChI:
InChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H
InChIKey:
QPNJISLOYQGQTI-UHFFFAOYSA-N

Cite this record

CBID:55432 http://www.chembase.cn/molecule-55432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
IUPAC Traditional name
methyl 2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
Synonyms
Methyl N~6~-[(benzyloxy)carbonyl]lysinate hydrochloride
CAS Number
145586-17-0
MDL Number
MFCD00077026
PubChem SID
162060195
PubChem CID
119741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 119741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.658917  H Acceptors
H Donor LogD (pH = 5.5) -0.27521196 
LogD (pH = 7.4) 1.298071  Log P 1.5978929 
Molar Refractivity 78.2586 cm3 Polarizability 31.10712 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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