2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid

C13H18N2O3 — CID 63021225

IUPAC2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
SMILESCNCCC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-5-14-3)7-11(9(8)2)13(17)18/h6-7,14H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGCBPCWLSULGUOI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.55
Rot. Bonds5

About 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid

2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid (PubChem CID 63021225) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
PubChem CID63021225
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
SMILESCNCCC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-5-14-3)7-11(9(8)2)13(17)18/h6-7,14H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGCBPCWLSULGUOI-UHFFFAOYSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
2,3-dimethyl-5-[(2-pyridin-4-ylacetyl)amino]benzoic acid
CID 63020674
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
CID 103555614
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 63022456
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid?
The IUPAC name of 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid (CID 63021225) is 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid is CNCCC(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid?
The InChIKey is GCBPCWLSULGUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-5-14-3)7-11(9(8)2)13(17)18/h6-7,14H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid?
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 63021225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).