4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid

C15H21NO3 — CID 119165475

IUPAC4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
SMILESCC(C)C(C)CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)11(3)8-14(17)16-9-12-4-6-13(7-5-12)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJIGNKMEJGZCRI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.68
Rot. Bonds6

About 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid

4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid (PubChem CID 119165475) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
PubChem CID119165475
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
SMILESCC(C)C(C)CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)11(3)8-14(17)16-9-12-4-6-13(7-5-12)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJIGNKMEJGZCRI-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 65227428
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
N,N-dimethyl-4-[(3-phenylbutanoylamino)methyl]benzamide
CID 134039082
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide
CID 77009391
4-[(3-aminobutanoylamino)methyl]-N,N-diethylbenzamide
CID 119712847
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid (CID 119165475) is 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid is CC(C)C(C)CC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid?
The InChIKey is SJIGNKMEJGZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)11(3)8-14(17)16-9-12-4-6-13(7-5-12)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid?
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid is sourced from PubChem (CID 119165475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).