3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid

C19H27NO7 — CID 120532029

IUPAC3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCOC2CCOCC2)c(OC)c1
InChIInChI=1S/C19H27NO7/c1-24-14-3-4-15(17(11-14)25-2)16(12-19(22)23)20-18(21)7-10-27-13-5-8-26-9-6-13/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYZTSQJLYCCPESB-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.92
Rot. Bonds10

About 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid

3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid (PubChem CID 120532029) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
PubChem CID120532029
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCOC2CCOCC2)c(OC)c1
InChIInChI=1S/C19H27NO7/c1-24-14-3-4-15(17(11-14)25-2)16(12-19(22)23)20-18(21)7-10-27-13-5-8-26-9-6-13/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYZTSQJLYCCPESB-UHFFFAOYSA-N
XLogP1.92
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 97337517
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
3-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64526958
3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
N-(4-amino-2-methoxyphenyl)-3-(oxan-4-yloxy)propanamide
CID 61286331
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
1-(2,4-dimethoxyphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846581
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
CID 120518154
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid (CID 120532029) is 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCOC2CCOCC2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The InChIKey is YZTSQJLYCCPESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-24-14-3-4-15(17(11-14)25-2)16(12-19(22)23)20-18(21)7-10-27-13-5-8-26-9-6-13/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid is sourced from PubChem (CID 120532029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).