5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid

C12H13Cl2NO3 — CID 82349254

IUPAC5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-15-10(4-5-11(16)17)12(18)7-2-3-8(13)9(14)6-7/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyNGDVENFMHAPPEC-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.63
Rot. Bonds6

About 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid

5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid (PubChem CID 82349254) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
PubChem CID82349254
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-15-10(4-5-11(16)17)12(18)7-2-3-8(13)9(14)6-7/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyNGDVENFMHAPPEC-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
4-(methylamino)-5-oxo-5-(2-oxo-1,3-dihydroindol-5-yl)pentanoic acid
CID 82349945
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
CID 14497460
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid (CID 82349254) is 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid is CNC(CCC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is NGDVENFMHAPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-15-10(4-5-11(16)17)12(18)7-2-3-8(13)9(14)6-7/h2-3,6,10,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid?
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 82349254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).