methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate

C13H19NO5S — CID 10957585

IUPACmethyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO5S/c1-10-3-6-12(7-4-10)20(17,18)14-11(9-15)5-8-13(16)19-2/h3-4,6-7,11,14-15H,5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyPDXVNXDVGDCQIS-NSHDSACASA-N
MW301.36 g/mol
LogP0.59
Rot. Bonds7

About methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate

methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 10957585) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID10957585
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO5S/c1-10-3-6-12(7-4-10)20(17,18)14-11(9-15)5-8-13(16)19-2/h3-4,6-7,11,14-15H,5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyPDXVNXDVGDCQIS-NSHDSACASA-N
XLogP0.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate 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

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-hydroxy-4-oxo-4-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102527600
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
(4R)-4-amino-4-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 67626596
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate (CID 10957585) is methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate is COC(=O)CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is PDXVNXDVGDCQIS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-3-6-12(7-4-10)20(17,18)14-11(9-15)5-8-13(16)19-2/h3-4,6-7,11,14-15H,5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate?
methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 301.36 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 10957585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).