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

C18H21NO5S — CID 101187548

IUPACmethyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C18H21NO5S/c1-12-8-10-14(11-9-12)25(22,23)19-17(13(2)18(21)24-3)15-6-4-5-7-16(15)20/h4-11,13,17,19-20H,1-3H3
InChIKeySYXWBTDXDGLQCT-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.53
Rot. Bonds6

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

methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 101187548) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID101187548
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C18H21NO5S/c1-12-8-10-14(11-9-12)25(22,23)19-17(13(2)18(21)24-3)15-6-4-5-7-16(15)20/h4-11,13,17,19-20H,1-3H3
InChIKeySYXWBTDXDGLQCT-UHFFFAOYSA-N
XLogP2.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2R)-2-methyl-3-morpholin-4-yl-1-naphthalen-1-yl-3-oxopropyl]benzenesulfonamide
CID 24751692
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 101187548) is methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O.
What is the InChIKey of methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is SYXWBTDXDGLQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-8-10-14(11-9-12)25(22,23)19-17(13(2)18(21)24-3)15-6-4-5-7-16(15)20/h4-11,13,17,19-20H,1-3H3.
What are the key properties of methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 363.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 101187548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).