2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid

C16H22N2O4 — CID 119255213

IUPAC2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
SMILESCCCNC(=O)CCCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O4/c1-3-9-17-14(19)5-4-6-15(20)18-12-8-7-11(2)13(10-12)16(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPSRXYQJHABMQBY-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.33
Rot. Bonds8

About 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid

2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid (PubChem CID 119255213) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
PubChem CID119255213
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
SMILESCCCNC(=O)CCCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O4/c1-3-9-17-14(19)5-4-6-15(20)18-12-8-7-11(2)13(10-12)16(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPSRXYQJHABMQBY-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid?
The IUPAC name of 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid (CID 119255213) is 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid is CCCNC(=O)CCCC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid?
The InChIKey is PSRXYQJHABMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-9-17-14(19)5-4-6-15(20)18-12-8-7-11(2)13(10-12)16(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid?
2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid is sourced from PubChem (CID 119255213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).