4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid

C17H25NO5 — CID 119204166

IUPAC4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1cc(CCC(=O)NC(C)(C)CCC(=O)O)cc(OC)c1
InChIInChI=1S/C17H25NO5/c1-17(2,8-7-16(20)21)18-15(19)6-5-12-9-13(22-3)11-14(10-12)23-4/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyDKFCCYFCCJZVFS-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.40
Rot. Bonds9

About 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid

4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119204166) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID119204166
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1cc(CCC(=O)NC(C)(C)CCC(=O)O)cc(OC)c1
InChIInChI=1S/C17H25NO5/c1-17(2,8-7-16(20)21)18-15(19)6-5-12-9-13(22-3)11-14(10-12)23-4/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyDKFCCYFCCJZVFS-UHFFFAOYSA-N
XLogP2.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
CID 119203801
N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 43390565
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
(2R)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367695
2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119113378
3-(3,4-dimethoxyphenyl)-N-(2-methylpentan-2-yl)propanamide
CID 49366734

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid (CID 119204166) is 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid is COc1cc(CCC(=O)NC(C)(C)CCC(=O)O)cc(OC)c1.
What is the InChIKey of 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is DKFCCYFCCJZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,8-7-16(20)21)18-15(19)6-5-12-9-13(22-3)11-14(10-12)23-4/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid?
4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119204166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).