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

C21H25NO6 — CID 45433011

IUPAC3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccccc1CCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-26-17-7-5-4-6-14(17)9-11-20(23)22-16(13-21(24)25)15-8-10-18(27-2)19(12-15)28-3/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBSEFLYIRBWFUEZ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.98
Rot. Bonds10

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

3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid (PubChem CID 45433011) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
PubChem CID45433011
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccccc1CCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-26-17-7-5-4-6-14(17)9-11-20(23)22-16(13-21(24)25)15-8-10-18(27-2)19(12-15)28-3/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBSEFLYIRBWFUEZ-UHFFFAOYSA-N
XLogP2.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[3-(2-oxo-1H-quinolin-3-yl)propanoylamino]propanoic acid
CID 139010405
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid (CID 45433011) is 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid is COc1ccccc1CCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid?
The InChIKey is BSEFLYIRBWFUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-17-7-5-4-6-14(17)9-11-20(23)22-16(13-21(24)25)15-8-10-18(27-2)19(12-15)28-3/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 45433011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).