3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid

C15H21NO5 — CID 103153206

IUPAC3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid
SMILESCOC(CNC(=O)CCOc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C15H21NO5/c1-11-3-5-12(6-4-11)21-8-7-14(17)16-10-13(20-2)9-15(18)19/h3-6,13H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKGRNYTFPKBDIBS-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.37
Rot. Bonds9

About 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid

3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid (PubChem CID 103153206) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid
PubChem CID103153206
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid
SMILESCOC(CNC(=O)CCOc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C15H21NO5/c1-11-3-5-12(6-4-11)21-8-7-14(17)16-10-13(20-2)9-15(18)19/h3-6,13H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKGRNYTFPKBDIBS-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 103152460
3-methoxy-4-(4-phenoxybutanoylamino)butanoic acid
CID 103152721
N-(2-ethylbutyl)-3-(4-methylphenoxy)propanamide
CID 115612574
2-[[2-[3-(4-methylphenoxy)propanoylamino]acetyl]amino]acetic acid
CID 43387562
2-[[3-(4-methylphenoxy)propanoylamino]methyl]pentanoic acid
CID 65223505
3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 103152885
N-methoxy-3-(4-methylphenoxy)propanamide
CID 60716976
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800
N-(2-amino-2-oxoethyl)-3-(4-methylphenoxy)propanamide
CID 9295558
4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103153136
3-(4-methylphenoxy)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 9163163
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid (CID 103153206) is 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid is COC(CNC(=O)CCOc1ccc(C)cc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid?
The InChIKey is KGRNYTFPKBDIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11-3-5-12(6-4-11)21-8-7-14(17)16-10-13(20-2)9-15(18)19/h3-6,13H,7-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid?
3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 103153206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).