2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid

C16H18N2O3 — CID 60831722

IUPAC2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H18N2O3/c1-12(2)18(11-15(19)20)16(21)13-5-7-14(8-6-13)17-9-3-4-10-17/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyUHFAJVGMKMHZHR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.41
Rot. Bonds5

About 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid

2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid (PubChem CID 60831722) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid
PubChem CID60831722
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H18N2O3/c1-12(2)18(11-15(19)20)16(21)13-5-7-14(8-6-13)17-9-3-4-10-17/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyUHFAJVGMKMHZHR-UHFFFAOYSA-N
XLogP2.41
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
N,N-dimethyl-4-pyrrol-1-ylbenzamide
CID 60682223
N,N-diethyl-4-pyrrol-1-ylbenzamide
CID 60682055
2-[(1-methylpyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 103116547
2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid
CID 120581023
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[propan-2-yl(pyridazine-4-carbonyl)amino]acetic acid
CID 115909768
2-[[4-(cyclopropylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119123974
2-[(1-methyl-6-oxopyridine-2-carbonyl)-propan-2-ylamino]acetic acid
CID 120518350
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrrol-1-ylbenzamide
CID 79291124

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid (CID 60831722) is 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid?
The InChIKey is UHFAJVGMKMHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(2)18(11-15(19)20)16(21)13-5-7-14(8-6-13)17-9-3-4-10-17/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid?
2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid is sourced from PubChem (CID 60831722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).