4-methyl-3-(2-methyloctadecanoylamino)benzoic acid

C27H45NO3 — CID 12800037

IUPAC4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)26(29)28-25-21-24(27(30)31)20-19-22(25)2/h19-21,23H,4-18H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMTRYGTKHSWGPAU-UHFFFAOYSA-N
MW431.66 g/mol
LogP8.14
Rot. Bonds18

About 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid

4-methyl-3-(2-methyloctadecanoylamino)benzoic acid (PubChem CID 12800037) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
PubChem CID12800037
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)26(29)28-25-21-24(27(30)31)20-19-22(25)2/h19-21,23H,4-18H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMTRYGTKHSWGPAU-UHFFFAOYSA-N
XLogP8.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
CID 57116569
3-[(4-amino-2-methylbutanoyl)amino]-N,N,4-trimethylbenzamide
CID 80543366

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid (CID 12800037) is 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid is CCCCCCCCCCCCCCCCC(C)C(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid?
The InChIKey is MTRYGTKHSWGPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)26(29)28-25-21-24(27(30)31)20-19-22(25)2/h19-21,23H,4-18H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid?
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid has a molecular weight of 431.66 g/mol, XLogP of 8.14, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyloctadecanoylamino)benzoic acid is sourced from PubChem (CID 12800037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).