ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate

C11H14N2O5S — CID 103308934

IUPACethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O5S/c1-2-18-11(15)9(12)10(14)13-19(16,17)8-6-4-3-5-7-8/h3-7,9H,2,12H2,1H3,(H,13,14)
InChIKeyHXTXMTMKJXPJGW-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.62
Rot. Bonds5

About ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate

ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate (PubChem CID 103308934) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
PubChem CID103308934
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Nameethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O5S/c1-2-18-11(15)9(12)10(14)13-19(16,17)8-6-4-3-5-7-8/h3-7,9H,2,12H2,1H3,(H,13,14)
InChIKeyHXTXMTMKJXPJGW-UHFFFAOYSA-N
XLogP-0.62
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(benzenesulfonyl)-2-bromopentanamide
CID 7035642
(2S)-2-ethoxy-N-(4-phenylphenyl)sulfonylpropanamide
CID 96524563
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
N-(benzenesulfonyl)-2,2-dichloroacetamide
CID 3778605
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 102408278
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
2-amino-N-[2-(benzenesulfonamido)ethyl]-3-methylpentanamide
CID 119704272
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate (CID 103308934) is ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate is CCOC(=O)C(N)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate?
The InChIKey is HXTXMTMKJXPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-2-18-11(15)9(12)10(14)13-19(16,17)8-6-4-3-5-7-8/h3-7,9H,2,12H2,1H3,(H,13,14).
What are the key properties of ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate?
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate has a molecular weight of 286.31 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate is sourced from PubChem (CID 103308934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).