2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid

C20H23NO5S — CID 119347223

IUPAC2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C20H23NO5S/c1-15(2)27(25,26)18-10-8-17(9-11-18)20(24)21(14-19(22)23)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyHIWLWHLXNSYNSH-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.64
Rot. Bonds8

About 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid

2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid (PubChem CID 119347223) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
PubChem CID119347223
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C20H23NO5S/c1-15(2)27(25,26)18-10-8-17(9-11-18)20(24)21(14-19(22)23)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyHIWLWHLXNSYNSH-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-propan-2-ylsulfonyl-N-propylbenzamide
CID 55754629
2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
CID 119347559
4-(dimethylsulfamoyl)-N-ethyl-N-(2-phenylethyl)benzamide
CID 55588043
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347218
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 120540574
2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119954717
2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
2-[2-phenylethyl-(6-propan-2-yloxypyridine-3-carbonyl)amino]acetic acid
CID 120540542
N-(2-aminoethyl)-4-(methylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 120886326
N-ethyl-N-(2-phenylethyl)-4-(phenylsulfamoyl)benzamide
CID 55587739

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid (CID 119347223) is 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid is CC(C)S(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is HIWLWHLXNSYNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15(2)27(25,26)18-10-8-17(9-11-18)20(24)21(14-19(22)23)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 119347223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).