2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid

C15H21NO4 — CID 81076564

IUPAC2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10-7-11(2)9-12(8-10)14(17)16-13(15(18)19)5-4-6-20-3/h7-9,13H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNTHGASCNNSHOGG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds7

About 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid

2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid (PubChem CID 81076564) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
PubChem CID81076564
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10-7-11(2)9-12(8-10)14(17)16-13(15(18)19)5-4-6-20-3/h7-9,13H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNTHGASCNNSHOGG-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076484
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
5-methoxy-2-(1H-pyrazole-4-carbonylamino)pentanoic acid
CID 81076977
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086194
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid (CID 81076564) is 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)c1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The InChIKey is NTHGASCNNSHOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-7-11(2)9-12(8-10)14(17)16-13(15(18)19)5-4-6-20-3/h7-9,13H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).