ethyl 2-amino-3-chlorosulfonylpropanoate

C5H10ClNO4S — CID 174463001

IUPACethyl 2-amino-3-chlorosulfonylpropanoate
SMILESCCOC(=O)C(N)CS(=O)(=O)Cl
InChIInChI=1S/C5H10ClNO4S/c1-2-11-5(8)4(7)3-12(6,9)10/h4H,2-3,7H2,1H3
InChIKeyIZMLQUVFPLOIPB-UHFFFAOYSA-N
MW215.66 g/mol
LogP-0.55
Rot. Bonds4

About ethyl 2-amino-3-chlorosulfonylpropanoate

ethyl 2-amino-3-chlorosulfonylpropanoate (PubChem CID 174463001) has the molecular formula C5H10ClNO4S and a molecular weight of 215.66 g/mol. Its IUPAC name is ethyl 2-amino-3-chlorosulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-chlorosulfonylpropanoate
PubChem CID174463001
Molecular FormulaC5H10ClNO4S
Molecular Weight215.66 g/mol
Exact Mass215.00
IUPAC Nameethyl 2-amino-3-chlorosulfonylpropanoate
SMILESCCOC(=O)C(N)CS(=O)(=O)Cl
InChIInChI=1S/C5H10ClNO4S/c1-2-11-5(8)4(7)3-12(6,9)10/h4H,2-3,7H2,1H3
InChIKeyIZMLQUVFPLOIPB-UHFFFAOYSA-N
XLogP-0.55
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-amino-3-chlorosulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429
ethyl 2-chlorosulfonyloxypropanoate
CID 22404718
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
ethyl (2S)-2-amino-3-(methylamino)propanoate
CID 59103878
ethyl (2R)-2-amino-3-(2-amino-3-ethoxy-3-oxopropyl)sulfinothioylpropanoate
CID 140519471
ethyl (2S)-2-amino-4-(butylsulfonimidoyl)butanoate
CID 170769855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-chlorosulfonylpropanoate?
The IUPAC name of ethyl 2-amino-3-chlorosulfonylpropanoate (CID 174463001) is ethyl 2-amino-3-chlorosulfonylpropanoate.
What is the SMILES notation for ethyl 2-amino-3-chlorosulfonylpropanoate?
The canonical SMILES for ethyl 2-amino-3-chlorosulfonylpropanoate is CCOC(=O)C(N)CS(=O)(=O)Cl.
What is the InChIKey of ethyl 2-amino-3-chlorosulfonylpropanoate?
The InChIKey is IZMLQUVFPLOIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO4S/c1-2-11-5(8)4(7)3-12(6,9)10/h4H,2-3,7H2,1H3.
What are the key properties of ethyl 2-amino-3-chlorosulfonylpropanoate?
ethyl 2-amino-3-chlorosulfonylpropanoate has a molecular weight of 215.66 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-chlorosulfonylpropanoate is sourced from PubChem (CID 174463001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).