5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid

C16H24N2O3 — CID 104829296

IUPAC5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)NC(C)C(C)(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C16H24N2O3/c1-9-7-12(8-13(10(9)2)14(19)20)18-15(21)17-11(3)16(4,5)6/h7-8,11H,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyNQVWCEZJCYKCGB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.56
Rot. Bonds3

About 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid

5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid (PubChem CID 104829296) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
PubChem CID104829296
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)NC(C)C(C)(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C16H24N2O3/c1-9-7-12(8-13(10(9)2)14(19)20)18-15(21)17-11(3)16(4,5)6/h7-8,11H,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyNQVWCEZJCYKCGB-UHFFFAOYSA-N
XLogP3.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63023671
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104829215
5-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 82939834
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-(3,3-dimethylbutan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 113457986
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid (CID 104829296) is 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)NC(C)C(C)(C)C)cc(C(=O)O)c1C.
What is the InChIKey of 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid?
The InChIKey is NQVWCEZJCYKCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9-7-12(8-13(10(9)2)14(19)20)18-15(21)17-11(3)16(4,5)6/h7-8,11H,1-6H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid?
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 104829296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).