3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid

C21H25NO5 — CID 120540630

IUPAC3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(COC(C)C(=O)Nc2ccc(CC(C)C(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-14(21(24)25)11-16-7-9-18(10-8-16)22-20(23)15(2)27-13-17-5-4-6-19(12-17)26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLDXWRVREHRGWEE-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.50
Rot. Bonds9

About 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid

3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 120540630) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID120540630
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(COC(C)C(=O)Nc2ccc(CC(C)C(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-14(21(24)25)11-16-7-9-18(10-8-16)22-20(23)15(2)27-13-17-5-4-6-19(12-17)26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLDXWRVREHRGWEE-UHFFFAOYSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
CID 119253837
N-(3,5-dimethylphenyl)-2-[(3-methoxyphenyl)methoxy]propanamide
CID 46469470
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2R)-N-[3-(ethylaminomethyl)phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 124570178
(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
CID 119361787
2-[(3-methoxyphenyl)methoxy]-N-(2-phenoxyphenyl)propanamide
CID 46450815
(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
CID 119193748
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015
methyl 5-[[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]amino]thiophene-2-carboxylate
CID 38934348
(2S)-2-[(3-methoxyphenyl)methoxy]-N-quinolin-3-ylpropanamide
CID 38938953
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 86986127
2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-N-(1-phenylethyl)benzamide
CID 43077572

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid (CID 120540630) is 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid is COc1cccc(COC(C)C(=O)Nc2ccc(CC(C)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is LDXWRVREHRGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(21(24)25)11-16-7-9-18(10-8-16)22-20(23)15(2)27-13-17-5-4-6-19(12-17)26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid?
3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).