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107328-14-3 molecular structure
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2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid

ChemBase ID: 11253
Molecular Formular: C17H24N2O3
Molecular Mass: 304.38406
Monoisotopic Mass: 304.17869264
SMILES and InChIs

SMILES:
C(C(=O)NC1CCCCC1)C(C(=O)O)NCc1ccccc1
Canonical SMILES:
O=C(CC(C(=O)O)NCc1ccccc1)NC1CCCCC1
InChI:
InChI=1S/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22)
InChIKey:
VCCYANQOUCPGQP-UHFFFAOYSA-N

Cite this record

CBID:11253 http://www.chembase.cn/molecule-11253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid
IUPAC Traditional name
2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid
Synonyms
2-Benzylamino-N-cyclohexyl-succinamic acid
CAS Number
107328-14-3
MDL Number
MFCD02069883
PubChem SID
160974560
PubChem CID
562125

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 562125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0266914  H Acceptors
H Donor LogD (pH = 5.5) -0.31700447 
LogD (pH = 7.4) -0.323325  Log P -0.31710055 
Molar Refractivity 83.653 cm3 Polarizability 33.10264 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
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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