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

C15H21NO4 — CID 81076484

IUPAC2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10-6-7-11(2)12(9-10)14(17)16-13(15(18)19)5-4-8-20-3/h6-7,9,13H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySMHBDGYYYSAUBV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds7

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

2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid (PubChem CID 81076484) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
PubChem CID81076484
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10-6-7-11(2)12(9-10)14(17)16-13(15(18)19)5-4-8-20-3/h6-7,9,13H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySMHBDGYYYSAUBV-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

(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
2-[(2-hydroxy-5-methylbenzoyl)amino]-4-methoxybutanoic acid
CID 55075944
2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076564
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]pentanoic acid
CID 81076834
4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 120703082
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583
2-[(2-hydroxy-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085345

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid (CID 81076484) is 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)c1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
The InChIKey is SMHBDGYYYSAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-6-7-11(2)12(9-10)14(17)16-13(15(18)19)5-4-8-20-3/h6-7,9,13H,4-5,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid?
2-[(2,5-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-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81076484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).