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147529-99-5 molecular structure
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(2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride

ChemBase ID: 795805
Molecular Formular: C10H19ClN2O4
Molecular Mass: 266.72186
Monoisotopic Mass: 266.10333478
SMILES and InChIs

SMILES:
Cl.C(=O)([C@H](CCCCNC(=O)OCC=C)N)O
Canonical SMILES:
N[C@H](C(=O)O)CCCCNC(=O)OCC=C.Cl
InChI:
InChI=1S/C10H18N2O4.ClH/c1-2-7-16-10(15)12-6-4-3-5-8(11)9(13)14;/h2,8H,1,3-7,11H2,(H,12,15)(H,13,14);1H/t8-;/m0./s1
InChIKey:
OEQCNVUALLMGRI-QRPNPIFTSA-N

Cite this record

CBID:795805 http://www.chembase.cn/molecule-795805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride
IUPAC Traditional name
(2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride
Synonyms
(S)-6-(((Allyloxy)carbonyl)aMino)-2-aMinohexanoic acid hydrochloride
CAS Number
147529-99-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O659 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O659 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9827216  H Acceptors
H Donor LogD (pH = 5.5) -1.8037455 
LogD (pH = 7.4) -1.8066565  Log P -1.8037542 
Molar Refractivity 58.0396 cm3 Polarizability 22.919 Å3
Polar Surface Area 101.65 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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