methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

C12H17NO5S — CID 560431

IUPACmethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)O
InChIInChI=1S/C12H17NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,9,11,13-14H,1-3H3
InChIKeyBDDKVNRJMUPLMP-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.20
Rot. Bonds5

About methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 560431) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID560431
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)O
InChIInChI=1S/C12H17NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,9,11,13-14H,1-3H3
InChIKeyBDDKVNRJMUPLMP-UHFFFAOYSA-N
XLogP0.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 560431) is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is BDDKVNRJMUPLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,9,11,13-14H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 287.34 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 560431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).