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2382-80-1 molecular structure
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ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

ChemBase ID: 150714
Molecular Formular: C15H18N2O3
Molecular Mass: 274.31502
Monoisotopic Mass: 274.13174245
SMILES and InChIs

SMILES:
CCOC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C
Canonical SMILES:
CCOC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C
InChI:
InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKey:
KQGQONPKSKUHHT-AWEZNQCLSA-N

Cite this record

CBID:150714 http://www.chembase.cn/molecule-150714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
IUPAC Traditional name
ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Synonyms
N-Acetyl-L-tryptophan ethyl ester
Ethyl N-Acetyl-L-tryptophan
N-乙酰基-L-色氨酸乙酯
CAS Number
2382-80-1
EC Number
219-190-3
MDL Number
MFCD00005643
PubChem SID
162244875
PubChem CID
2724382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.670671  H Acceptors
H Donor LogD (pH = 5.5) 1.4979256 
LogD (pH = 7.4) 1.4979236  Log P 1.4979256 
Molar Refractivity 75.1643 cm3 Polarizability 30.389053 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)
Melting Point
112-114 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +45°, c = 0.5 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C15H18N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 857726 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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