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20911-93-7 molecular structure
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methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride

ChemBase ID: 132200
Molecular Formular: C9H19ClN2O3
Molecular Mass: 238.71176
Monoisotopic Mass: 238.10842016
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
Canonical SMILES:
NCCCC[C@@H](C(=O)OC)NC(=O)C.Cl
InChI:
InChI=1S/C9H18N2O3.ClH/c1-7(12)11-8(9(13)14-2)5-3-4-6-10;/h8H,3-6,10H2,1-2H3,(H,11,12);1H/t8-;/m0./s1
InChIKey:
PCHGTXYLEAQWOM-QRPNPIFTSA-N

Cite this record

CBID:132200 http://www.chembase.cn/molecule-132200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride
IUPAC Traditional name
methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride
Synonyms
Nα-Acetyl-L-lysine methyl ester hydrochloride
Nα-乙酰基-L-赖氨酸甲酯 盐酸盐
CAS Number
20911-93-7
EC Number
244-111-4
MDL Number
MFCD00003570
PubChem SID
162226477
24888483
PubChem CID
2724393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.749203  H Acceptors
H Donor LogD (pH = 5.5) -3.76985 
LogD (pH = 7.4) -3.349793  Log P -0.74587137 
Molar Refractivity 52.0224 cm3 Polarizability 20.846083 Å3
Polar Surface Area 81.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-114 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -18°, c = 10 in 6 M HCl expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source
Linear Formula
H2N(CH2)4CH(NHCOCH3)CO2CH3·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 859095 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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