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

C13H17NO4 — CID 155057390

IUPAC2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid
SMILESCCC(=O)Nc1ccc(CC(OC)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-3-12(15)14-10-6-4-9(5-7-10)8-11(18-2)13(16)17/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIIKFSCWEMTVCQQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds6

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

2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid (PubChem CID 155057390) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid
PubChem CID155057390
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid
SMILESCCC(=O)Nc1ccc(CC(OC)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-3-12(15)14-10-6-4-9(5-7-10)8-11(18-2)13(16)17/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIIKFSCWEMTVCQQ-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
barium(2+);hydride;3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 173177553
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
2-amino-3-methoxy-N-[4-(propanoylamino)phenyl]propanamide;hydrochloride
CID 120986274
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
N-[4-[2-(cyclopropylamino)propyl]phenyl]propanamide
CID 82262619
(2S)-2-methoxy-3-[4-[2-[4-(pyridine-3-carbonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 58822795

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid (CID 155057390) is 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid is CCC(=O)Nc1ccc(CC(OC)C(=O)O)cc1.
What is the InChIKey of 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid?
The InChIKey is IIKFSCWEMTVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-12(15)14-10-6-4-9(5-7-10)8-11(18-2)13(16)17/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid?
2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 155057390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).