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

C21H25N3O4 — CID 119347559

IUPAC2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-15(2)22-21(28)23-18-10-8-17(9-11-18)20(27)24(14-19(25)26)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,25,26)(H2,22,23,28)
InChIKeyRVIPCYGDKPQBPA-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.99
Rot. Bonds8

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

2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid (PubChem CID 119347559) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
PubChem CID119347559
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-15(2)22-21(28)23-18-10-8-17(9-11-18)20(27)24(14-19(25)26)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,25,26)(H2,22,23,28)
InChIKeyRVIPCYGDKPQBPA-UHFFFAOYSA-N
XLogP2.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119347223
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
N-(2-aminoethyl)-N-(2-phenylethyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 120884588
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347218
N-(2-aminoethyl)-4-(2-methylpropanoylamino)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886301
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
4-[2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168848
2-[2-phenylethyl-(6-propan-2-yloxypyridine-3-carbonyl)amino]acetic acid
CID 120540542
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-[(3-methoxyphenyl)methyl]-N-methyl-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821646
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid (CID 119347559) is 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid is CC(C)NC(=O)Nc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid?
The InChIKey is RVIPCYGDKPQBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(2)22-21(28)23-18-10-8-17(9-11-18)20(27)24(14-19(25)26)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,25,26)(H2,22,23,28).
What are the key properties of 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid?
2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-[4-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 119347559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).