2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid

C13H15Cl2NO5 — CID 81084815

IUPAC2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCOc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c1-20-7-11(13(18)19)16-12(17)4-5-21-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyGISZFMDQFAOGLW-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.98
Rot. Bonds8

About 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid

2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid (PubChem CID 81084815) has the molecular formula C13H15Cl2NO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
PubChem CID81084815
Molecular FormulaC13H15Cl2NO5
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCOc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c1-20-7-11(13(18)19)16-12(17)4-5-21-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyGISZFMDQFAOGLW-UHFFFAOYSA-N
XLogP1.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107832849
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
2-[[2-(4-chlorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 81077193
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid (CID 81084815) is 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid is COCC(NC(=O)CCOc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid?
The InChIKey is GISZFMDQFAOGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5/c1-20-7-11(13(18)19)16-12(17)4-5-21-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid?
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid has a molecular weight of 336.17 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81084815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).