4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid

C14H17Cl2NO4 — CID 81064443

IUPAC4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCOc1ccc(Cl)c(Cl)c1)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-9(6-14(19)20)8-17-13(18)4-5-21-10-2-3-11(15)12(16)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyLSEBMPZAIKOMLY-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.99
Rot. Bonds8

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

4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 81064443) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID81064443
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCOc1ccc(Cl)c(Cl)c1)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-9(6-14(19)20)8-17-13(18)4-5-21-10-2-3-11(15)12(16)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyLSEBMPZAIKOMLY-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107832849
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
3-(3,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109633
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
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
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55933060
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
5-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 82009951
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (CID 81064443) is 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is CC(CNC(=O)CCOc1ccc(Cl)c(Cl)c1)CC(=O)O.
What is the InChIKey of 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is LSEBMPZAIKOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-9(6-14(19)20)8-17-13(18)4-5-21-10-2-3-11(15)12(16)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 334.20 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81064443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).