5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid

C14H17Cl2NO3 — CID 62965218

IUPAC5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-8(6-14(19)20)5-13(18)17-9(2)10-3-4-11(15)12(16)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIFIZDZGJIIDZCF-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.67
Rot. Bonds6

About 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid

5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62965218) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62965218
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-8(6-14(19)20)5-13(18)17-9(2)10-3-4-11(15)12(16)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIFIZDZGJIIDZCF-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-3-(ethylamino)butanamide
CID 62839086
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
CID 62966418
5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351309
5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772386
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
2-[[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913222
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid (CID 62965218) is 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is IFIZDZGJIIDZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(6-14(19)20)5-13(18)17-9(2)10-3-4-11(15)12(16)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).