methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate

C10H14N2O5S — CID 54959326

IUPACmethyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C10H14N2O5S/c1-6(10(14)17-2)12-18(15,16)7-3-4-9(13)8(11)5-7/h3-6,12-13H,11H2,1-2H3
InChIKeyPTYCFPVFZWMVOY-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.19
Rot. Bonds4

About methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate

methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate (PubChem CID 54959326) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
PubChem CID54959326
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Namemethyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C10H14N2O5S/c1-6(10(14)17-2)12-18(15,16)7-3-4-9(13)8(11)5-7/h3-6,12-13H,11H2,1-2H3
InChIKeyPTYCFPVFZWMVOY-UHFFFAOYSA-N
XLogP-0.19
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 103962339
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate (CID 54959326) is methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate?
The InChIKey is PTYCFPVFZWMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-6(10(14)17-2)12-18(15,16)7-3-4-9(13)8(11)5-7/h3-6,12-13H,11H2,1-2H3.
What are the key properties of methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate?
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate has a molecular weight of 274.30 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 54959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).