5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid

C15H22N2O3 — CID 106330638

IUPAC5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(C)(CC)NC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(4,6-2)17-14(20)16-12-8-7-10(3)9-11(12)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyPDNSZXXGFSBRGK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.39
Rot. Bonds5

About 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid

5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid (PubChem CID 106330638) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
PubChem CID106330638
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(C)(CC)NC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(4,6-2)17-14(20)16-12-8-7-10(3)9-11(12)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyPDNSZXXGFSBRGK-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
2-(dipropylcarbamoylamino)-5-methylbenzoic acid
CID 61183221
2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
CID 113475836
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid (CID 106330638) is 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid is CCC(C)(CC)NC(=O)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is PDNSZXXGFSBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(4,6-2)17-14(20)16-12-8-7-10(3)9-11(12)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid?
5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106330638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).