(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate

C20H23NO4S — CID 87239916

IUPAC(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@](N)(c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-11-13-18(14-12-15)26(23,24)25-19(22)20(21,17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,11-14,17H,5-6,9-10,21H2,1H3/t20-/m1/s1
InChIKeyDYCWYCHSJZQZHW-HXUWFJFHSA-N
MW373.47 g/mol
LogP3.27
Rot. Bonds5

About (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate

(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate (PubChem CID 87239916) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
PubChem CID87239916
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@](N)(c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-11-13-18(14-12-15)26(23,24)25-19(22)20(21,17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,11-14,17H,5-6,9-10,21H2,1H3/t20-/m1/s1
InChIKeyDYCWYCHSJZQZHW-HXUWFJFHSA-N
XLogP3.27
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 89266924
benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
2-amino-2-cyclopropyl-2-(4-methylphenyl)acetic acid
CID 5151318
phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
CID 25180547
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid
CID 69130236
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 10515617

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate?
The IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate (CID 87239916) is (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate?
The canonical SMILES for (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate is Cc1ccc(S(=O)(=O)OC(=O)[C@@](N)(c2ccccc2)C2CCCC2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate?
The InChIKey is DYCWYCHSJZQZHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-11-13-18(14-12-15)26(23,24)25-19(22)20(21,17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,11-14,17H,5-6,9-10,21H2,1H3/t20-/m1/s1.
What are the key properties of (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate?
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate has a molecular weight of 373.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate is sourced from PubChem (CID 87239916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).