2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid

C13H16N2O4 — CID 43567862

IUPAC2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
SMILESCC(C)NC(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(2)15-11(16)7-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyIIPUCYQFXDXSBR-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.64
Rot. Bonds5

About 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid

2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid (PubChem CID 43567862) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
PubChem CID43567862
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
SMILESCC(C)NC(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(2)15-11(16)7-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyIIPUCYQFXDXSBR-UHFFFAOYSA-N
XLogP0.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid
CID 146209918
2-iodo-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 27742948
2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]benzoic acid
CID 102903651
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
2-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 107358475
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-(acetamidomethylcarbamoyl)benzoic acid
CID 170089570
2-[(3-hydroxy-2-methylpropyl)carbamoyl]benzoic acid
CID 65034048
2-(2,3-dimethylanilino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 27743019
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]furan-3-carboxylic acid
CID 112748987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid (CID 43567862) is 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid is CC(C)NC(=O)CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid?
The InChIKey is IIPUCYQFXDXSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(2)15-11(16)7-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid?
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 43567862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).