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205813-00-9 molecular structure
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2-acetamido-4-(1H-indol-3-yl)butanoic acid

ChemBase ID: 91831
Molecular Formular: C14H16N2O3
Molecular Mass: 260.28844
Monoisotopic Mass: 260.11609238
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2)c(c1)CCC(C(=O)O)NC(=O)C
Canonical SMILES:
CC(=O)NC(C(=O)O)CCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKey:
TZVGIHUGMJIKMD-UHFFFAOYSA-N

Cite this record

CBID:91831 http://www.chembase.cn/molecule-91831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetamido-4-(1H-indol-3-yl)butanoic acid
IUPAC Traditional name
2-acetamido-4-(1H-indol-3-yl)butanoic acid
Synonyms
a-Acetamido-g-(3-indole)butanoic acid
N-Acetyl-D,L-homotryptophan
α-Acetamido-γ-(3-indole)-butyric Acid
CAS Number
205813-00-9
MDL Number
MFCD00189457
PubChem SID
162078529
PubChem CID
2735247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.178075  H Acceptors
H Donor LogD (pH = 5.5) 0.1003325 
LogD (pH = 7.4) -1.6084636  Log P 1.4397923 
Molar Refractivity 70.2476 cm3 Polarizability 28.293064 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
102-106°C expand Show data source
112-113°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant 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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  • • J. Am. Chem. Soc., 70, 1962 (1948)
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PATENTS

PATENTS

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INTERNET

INTERNET

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