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

C20H22N2O4 — CID 119347576

IUPAC2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(=O)NCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-15(23)21-13-17-7-9-18(10-8-17)20(26)22(14-19(24)25)12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyOYCQECQSCSVNRS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.09
Rot. Bonds8

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

2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 119347576) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
PubChem CID119347576
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(=O)NCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-15(23)21-13-17-7-9-18(10-8-17)20(26)22(14-19(24)25)12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyOYCQECQSCSVNRS-UHFFFAOYSA-N
XLogP2.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.09
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
4-(acetamidomethyl)-N-benzyl-N-(2-hydroxyethyl)benzamide
CID 110880403
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347218
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-morpholin-4-ylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347604
N-(2-aminoethyl)-N-(2-phenylethyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 120884588
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 120540574

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid (CID 119347576) is 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid is CC(=O)NCc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is OYCQECQSCSVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(23)21-13-17-7-9-18(10-8-17)20(26)22(14-19(24)25)12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid?
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).