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255371-72-3 molecular structure
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benzyl N-[(1S)-1-carbamoyl-2-(1H-indol-3-yl)-2-oxoethyl]carbamate

ChemBase ID: 161706
Molecular Formular: C19H17N3O4
Molecular Mass: 351.35598
Monoisotopic Mass: 351.12190604
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C(=O)[C@@H](C(=O)N)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(N[C@@H](C(=O)c1c[nH]c2c1cccc2)C(=O)N)OCc1ccccc1
InChI:
InChI=1S/C19H17N3O4/c20-18(24)16(22-19(25)26-11-12-6-2-1-3-7-12)17(23)14-10-21-15-9-5-4-8-13(14)15/h1-10,16,21H,11H2,(H2,20,24)(H,22,25)/t16-/m0/s1
InChIKey:
DFBNEEDBMWALFX-INIZCTEOSA-N

Cite this record

CBID:161706 http://www.chembase.cn/molecule-161706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(1S)-1-carbamoyl-2-(1H-indol-3-yl)-2-oxoethyl]carbamate
IUPAC Traditional name
benzyl N-[(1S)-1-carbamoyl-2-(1H-indol-3-yl)-2-oxoethyl]carbamate
Synonyms
(L)-N-Benzyloxycarbonyl-β-oxo-tryptophaneamide
CAS Number
255371-72-3
PubChem SID
162255841
PubChem CID
57347582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285925 external link Add to cart
PubChem 57347582 external link
Data Source Data ID Price
TRC
B285925 external link Add to cart Please log in.
Data Source Data ID
PubChem 57347582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.715821  H Acceptors
H Donor LogD (pH = 5.5) 2.0555117 
LogD (pH = 7.4) 2.0555098  Log P 2.0555117 
Molar Refractivity 94.3893 cm3 Polarizability 37.49611 Å3
Polar Surface Area 114.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetic Acid expand Show data source
DMF expand Show data source
DMSO expand Show data source
Hot Methanol expand Show data source
Melting Point
186-188°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B285925 external link
An amino acid amide.

REFERENCES

REFERENCES

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  • • Smith, E.L., and Polglase, W.J.: J. Biol. Chem., 180, 1209 (1949)
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PATENTS

PATENTS

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INTERNET

INTERNET

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