methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate

C11H14ClNO4S — CID 114242224

IUPACmethyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)C(CN)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO4S/c1-17-11(14)10(6-13)18(15,16)7-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyZUUAVSWMWVFYOT-UHFFFAOYSA-N
MW291.76 g/mol
LogP0.76
Rot. Bonds5

About methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate

methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate (PubChem CID 114242224) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
PubChem CID114242224
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namemethyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)C(CN)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO4S/c1-17-11(14)10(6-13)18(15,16)7-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyZUUAVSWMWVFYOT-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
CID 114792708
methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
CID 106435818
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate?
The IUPAC name of methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate (CID 114242224) is methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate?
The canonical SMILES for methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate is COC(=O)C(CN)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate?
The InChIKey is ZUUAVSWMWVFYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-17-11(14)10(6-13)18(15,16)7-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate?
methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate has a molecular weight of 291.76 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate is sourced from PubChem (CID 114242224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).