2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid

C16H22N2O4 — CID 146209918

IUPAC2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC(NC(=O)CNC(=O)c1ccccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-10(16(2,3)4)18-13(19)9-17-14(20)11-7-5-6-8-12(11)15(21)22/h5-8,10H,9H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyWMZUQSFAIKMEDB-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds5

About 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid

2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 146209918) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID146209918
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC(NC(=O)CNC(=O)c1ccccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-10(16(2,3)4)18-13(19)9-17-14(20)11-7-5-6-8-12(11)15(21)22/h5-8,10H,9H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyWMZUQSFAIKMEDB-UHFFFAOYSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
CID 43567862
2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]benzoic acid
CID 102903651
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
2-(acetamidomethylcarbamoyl)benzoic acid
CID 170089570
2-[(3-hydroxy-2-methylpropyl)carbamoyl]benzoic acid
CID 65034048
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
2-iodo-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 27742948
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
2-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 42702795
2-(ethylcarbamoyl)benzoic acid;propan-2-one
CID 90945559

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid (CID 146209918) is 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid is CC(NC(=O)CNC(=O)c1ccccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is WMZUQSFAIKMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(16(2,3)4)18-13(19)9-17-14(20)11-7-5-6-8-12(11)15(21)22/h5-8,10H,9H2,1-4H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid?
2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 146209918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).