3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid

C12H14Cl2N2O3 — CID 64896143

IUPAC3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-6(7-2-3-8(13)9(14)4-7)16-12(19)10(15)5-11(17)18/h2-4,6,10H,5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyIDSIFGSFFAZSBR-UHFFFAOYSA-N
MW305.16 g/mol
LogP1.97
Rot. Bonds5

About 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64896143) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64896143
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-6(7-2-3-8(13)9(14)4-7)16-12(19)10(15)5-11(17)18/h2-4,6,10H,5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyIDSIFGSFFAZSBR-UHFFFAOYSA-N
XLogP1.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 103794045
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 61249825
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249265
3-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669661
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylbutanamide
CID 80543571
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid (CID 64896143) is 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is IDSIFGSFFAZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-6(7-2-3-8(13)9(14)4-7)16-12(19)10(15)5-11(17)18/h2-4,6,10H,5,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 305.16 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).