2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid

C14H17Cl2N3O7 — CID 16807005

IUPAC2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
SMILESNCCNC(CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C12H15Cl2N3O3.C2H2O4/c13-7-2-1-3-8(11(7)14)17-10(18)6-9(12(19)20)16-5-4-15;3-1(4)2(5)6/h1-3,9,16H,4-6,15H2,(H,17,18)(H,19,20);(H,3,4)(H,5,6)
InChIKeyYEBWYJAUPZJAGV-UHFFFAOYSA-N
MW410.21 g/mol
LogP0.48
Rot. Bonds7

About 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid

2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid (PubChem CID 16807005) has the molecular formula C14H17Cl2N3O7 and a molecular weight of 410.21 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
PubChem CID16807005
Molecular FormulaC14H17Cl2N3O7
Molecular Weight410.21 g/mol
Exact Mass409.04
IUPAC Name2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
SMILESNCCNC(CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C12H15Cl2N3O3.C2H2O4/c13-7-2-1-3-8(11(7)14)17-10(18)6-9(12(19)20)16-5-4-15;3-1(4)2(5)6/h1-3,9,16H,4-6,15H2,(H,17,18)(H,19,20);(H,3,4)(H,5,6)
InChIKeyYEBWYJAUPZJAGV-UHFFFAOYSA-N
XLogP0.48
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.21
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166310
(2S)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166308
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid?
The IUPAC name of 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid (CID 16807005) is 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid.
What is the SMILES notation for 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid?
The canonical SMILES for 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid is NCCNC(CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid?
The InChIKey is YEBWYJAUPZJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O3.C2H2O4/c13-7-2-1-3-8(11(7)14)17-10(18)6-9(12(19)20)16-5-4-15;3-1(4)2(5)6/h1-3,9,16H,4-6,15H2,(H,17,18)(H,19,20);(H,3,4)(H,5,6).
What are the key properties of 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid?
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid has a molecular weight of 410.21 g/mol, XLogP of 0.48, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid is sourced from PubChem (CID 16807005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).