2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid

C20H21NO5S — CID 166236229

IUPAC2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(NC(=O)C1CCc2ccccc21)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO5S/c1-20(19(23)24,14-8-10-15(11-9-14)27(2,25)26)21-18(22)17-12-7-13-5-3-4-6-16(13)17/h3-6,8-11,17H,7,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKAKMNKBCSRTGLY-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.24
Rot. Bonds5

About 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid

2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 166236229) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID166236229
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(NC(=O)C1CCc2ccccc21)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO5S/c1-20(19(23)24,14-8-10-15(11-9-14)27(2,25)26)21-18(22)17-12-7-13-5-3-4-6-16(13)17/h3-6,8-11,17H,7,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKAKMNKBCSRTGLY-UHFFFAOYSA-N
XLogP2.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
CID 79792733
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-4-methylsulfonylbenzamide
CID 25493349
3-(2,3-dihydro-1H-indene-1-carbonylamino)butanoic acid
CID 119221067
(2S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)propanoic acid
CID 119238189
2-(cycloheptanecarbonylamino)-2-phenylpropanoic acid
CID 62586316
6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 70832765
(1S)-N-[2-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 95572986
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
(1S)-N-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 95330686
2,3-dihydro-1H-indene-1-carboxylic acid;methanol;methoxymethane;methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 158912693
2-[(2-methylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
CID 107175398

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid (CID 166236229) is 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid is CC(NC(=O)C1CCc2ccccc21)(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is KAKMNKBCSRTGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-20(19(23)24,14-8-10-15(11-9-14)27(2,25)26)21-18(22)17-12-7-13-5-3-4-6-16(13)17/h3-6,8-11,17H,7,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid?
2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 166236229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).