2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid

C20H23NO5S — CID 120540574

IUPAC2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
SMILESCCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C20H23NO5S/c1-3-16-9-10-17(13-18(16)27(2,25)26)20(24)21(14-19(22)23)12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,23)
InChIKeyGOOLJZHXTQBPCD-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.42
Rot. Bonds8

About 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid

2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 120540574) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
PubChem CID120540574
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
SMILESCCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C20H23NO5S/c1-3-16-9-10-17(13-18(16)27(2,25)26)20(24)21(14-19(22)23)12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,23)
InChIKeyGOOLJZHXTQBPCD-UHFFFAOYSA-N
XLogP2.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119347223
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347218
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
N-ethyl-4-fluoro-3-methyl-N-(2-phenylethyl)benzamide
CID 63213317
2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
CID 119205518
2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
CID 119347559

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid (CID 120540574) is 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid is CCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is GOOLJZHXTQBPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-16-9-10-17(13-18(16)27(2,25)26)20(24)21(14-19(22)23)12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid?
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 120540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).