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

C15H22N2O4 — CID 104829305

IUPAC2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)NC(C)C(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-9(15(2,3)4)16-14(20)17-12-7-6-10(21-5)8-11(12)13(18)19/h6-9H,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyCNVJMZNJESHYIJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.95
Rot. Bonds4

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

2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid (PubChem CID 104829305) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
PubChem CID104829305
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)NC(C)C(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-9(15(2,3)4)16-14(20)17-12-7-6-10(21-5)8-11(12)13(18)19/h6-9H,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyCNVJMZNJESHYIJ-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-(cyclobutylcarbamoylamino)-5-methoxybenzoic acid
CID 115412235
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
1-(3,3-dimethylbutan-2-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 3855926
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 115410936
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid (CID 104829305) is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid is COc1ccc(NC(=O)NC(C)C(C)(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid?
The InChIKey is CNVJMZNJESHYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(15(2,3)4)16-14(20)17-12-7-6-10(21-5)8-11(12)13(18)19/h6-9H,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid?
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid is sourced from PubChem (CID 104829305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).