2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid

C15H20ClNO5 — CID 120703142

IUPAC2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO5/c1-21-8-7-12(15(19)20)17-14(18)6-4-10-3-5-13(22-2)11(16)9-10/h3,5,9,12H,4,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWXSQSGPTAJEUKO-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.89
Rot. Bonds9

About 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid

2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid (PubChem CID 120703142) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
PubChem CID120703142
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO5/c1-21-8-7-12(15(19)20)17-14(18)6-4-10-3-5-13(22-2)11(16)9-10/h3,5,9,12H,4,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWXSQSGPTAJEUKO-UHFFFAOYSA-N
XLogP1.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-3-(3-chloro-4-methoxyphenyl)propanamide
CID 56810885
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
3-(3-chloro-4-methoxyphenyl)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66109278
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate
CID 103957889
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
3-(3-chloro-4-methoxyphenyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103723354

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid (CID 120703142) is 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)CCc1ccc(OC)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid?
The InChIKey is WXSQSGPTAJEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-21-8-7-12(15(19)20)17-14(18)6-4-10-3-5-13(22-2)11(16)9-10/h3,5,9,12H,4,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid?
2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid has a molecular weight of 329.78 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120703142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).