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

C13H15Cl2NO5 — CID 61242581

IUPAC2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC(CCO)C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20)
InChIKeyRCOXQQGTZDWMOT-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.71
Rot. Bonds8

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

2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 61242581) has the molecular formula C13H15Cl2NO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
PubChem CID61242581
Molecular FormulaC13H15Cl2NO5
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC(CCO)C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20)
InChIKeyRCOXQQGTZDWMOT-UHFFFAOYSA-N
XLogP1.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107832849
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107846232
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443
(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
CID 107564597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (CID 61242581) is 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is O=C(CCOc1ccc(Cl)c(Cl)c1)NC(CCO)C(=O)O.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is RCOXQQGTZDWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 336.17 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61242581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).