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110504-55-7 molecular structure
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ethyl 2-acetamido-4-(1H-indol-3-yl)butanoate

ChemBase ID: 91834
Molecular Formular: C16H20N2O3
Molecular Mass: 288.3416
Monoisotopic Mass: 288.14739251
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2)c(c1)CCC(C(=O)OCC)NC(=O)C
Canonical SMILES:
CCOC(=O)C(NC(=O)C)CCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C16H20N2O3/c1-3-21-16(20)15(18-11(2)19)9-8-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,18,19)
InChIKey:
LEONLGJLYNAMEP-UHFFFAOYSA-N

Cite this record

CBID:91834 http://www.chembase.cn/molecule-91834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-acetamido-4-(1H-indol-3-yl)butanoate
IUPAC Traditional name
ethyl 2-acetamido-4-(1H-indol-3-yl)butanoate
Synonyms
N-Acetyl-D,L-homotryptophan, ethyl ester
α-(Acetylamino)-1H-indole-3-butanoic Acid Ethyl Ester
N-Acetyl-D,L-homotryptophan Ethyl Ester
CAS Number
110504-55-7
MDL Number
MFCD00189413
PubChem SID
162078532
PubChem CID
2735248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.78137  H Acceptors
H Donor LogD (pH = 5.5) 1.9424942 
LogD (pH = 7.4) 1.9424927  Log P 1.9424943 
Molar Refractivity 79.7653 cm3 Polarizability 32.231827 Å3
Polar Surface Area 71.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Viscous Yellow Oil to Light Brown Solid expand Show data source
Melting Point
98-100°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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