2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid

C23H28N2O4 — CID 119347218

IUPAC2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)16-24-21(28)18-9-11-19(12-10-18)22(29)25(15-20(26)27)14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyONXYQVDKTNRRPK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.23
Rot. Bonds8

About 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid

2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 119347218) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
PubChem CID119347218
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)16-24-21(28)18-9-11-19(12-10-18)22(29)25(15-20(26)27)14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyONXYQVDKTNRRPK-UHFFFAOYSA-N
XLogP3.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119347223
2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
CID 119347559
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 120540574
2-[(4-morpholin-4-ylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347604
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2-[benzoyl(propyl)amino]acetic acid
CID 61011930

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid (CID 119347218) is 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid is CC(C)(C)CNC(=O)c1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is ONXYQVDKTNRRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)16-24-21(28)18-9-11-19(12-10-18)22(29)25(15-20(26)27)14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).