2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid

C13H18N2O3 — CID 63652124

IUPAC2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCc1ccc(NC(=O)NCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-14-13(18)15-10-5-4-9(3)11(6-10)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXWGNWTBCCLBNOG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.47
Rot. Bonds4

About 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid

2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid (PubChem CID 63652124) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
PubChem CID63652124
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCc1ccc(NC(=O)NCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-14-13(18)15-10-5-4-9(3)11(6-10)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXWGNWTBCCLBNOG-UHFFFAOYSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
CID 63652667
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid (CID 63652124) is 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid is Cc1ccc(NC(=O)NCC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid?
The InChIKey is XWGNWTBCCLBNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)7-14-13(18)15-10-5-4-9(3)11(6-10)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid?
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63652124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).