5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid

C14H20N2O4 — CID 63652667

IUPAC5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
SMILESCOCC(C)CNC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-9(8-20-3)7-15-14(19)16-11-5-4-10(2)12(6-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXBJKOMIUWFIFOM-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.10
Rot. Bonds6

About 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid

5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid (PubChem CID 63652667) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
PubChem CID63652667
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
SMILESCOCC(C)CNC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-9(8-20-3)7-15-14(19)16-11-5-4-10(2)12(6-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXBJKOMIUWFIFOM-UHFFFAOYSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
CID 116501087
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid (CID 63652667) is 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid is COCC(C)CNC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid?
The InChIKey is XBJKOMIUWFIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(8-20-3)7-15-14(19)16-11-5-4-10(2)12(6-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid?
5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 63652667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).