4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid

C17H23NO5 — CID 166390559

IUPAC4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)C(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)14(19)6-5-7-15(20)18-12-9-8-11(16(21)22)10-13(12)23-4/h8-10H,5-7H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyKDNWIBLMMAGDND-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.12
Rot. Bonds7

About 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid

4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid (PubChem CID 166390559) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
PubChem CID166390559
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)C(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)14(19)6-5-7-15(20)18-12-9-8-11(16(21)22)10-13(12)23-4/h8-10H,5-7H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyKDNWIBLMMAGDND-UHFFFAOYSA-N
XLogP3.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950
4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397323
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245

Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid (CID 166390559) is 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)C(C)(C)C.
What is the InChIKey of 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid?
The InChIKey is KDNWIBLMMAGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)14(19)6-5-7-15(20)18-12-9-8-11(16(21)22)10-13(12)23-4/h8-10H,5-7H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid?
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 166390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).