ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate

C11H14ClNO4S — CID 167724205

IUPACethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H14ClNO4S/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)18(12,15)16/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyIIILIPCADKULCV-JTQLQIEISA-N
MW291.76 g/mol
LogP1.05
Rot. Bonds5

About ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate

ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate (PubChem CID 167724205) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
PubChem CID167724205
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Nameethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H14ClNO4S/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)18(12,15)16/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyIIILIPCADKULCV-JTQLQIEISA-N
XLogP1.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
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ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate (CID 167724205) is ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate is CCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is IIILIPCADKULCV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)18(12,15)16/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate?
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 291.76 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate is sourced from PubChem (CID 167724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).