2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid

C14H18ClN3O4 — CID 4752855

IUPAC2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)NCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClN3O4/c1-9(19)16-6-7-17-12(14(21)22)8-13(20)18-11-5-3-2-4-10(11)15/h2-5,12,17H,6-8H2,1H3,(H,16,19)(H,18,20)(H,21,22)
InChIKeyMQEBABGCUJRRNM-UHFFFAOYSA-N
MW327.77 g/mol
LogP0.85
Rot. Bonds8

About 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid

2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid (PubChem CID 4752855) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
PubChem CID4752855
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)NCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClN3O4/c1-9(19)16-6-7-17-12(14(21)22)8-13(20)18-11-5-3-2-4-10(11)15/h2-5,12,17H,6-8H2,1H3,(H,16,19)(H,18,20)(H,21,22)
InChIKeyMQEBABGCUJRRNM-UHFFFAOYSA-N
XLogP0.85
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
(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
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid (CID 4752855) is 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid is CC(=O)NCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The InChIKey is MQEBABGCUJRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-9(19)16-6-7-17-12(14(21)22)8-13(20)18-11-5-3-2-4-10(11)15/h2-5,12,17H,6-8H2,1H3,(H,16,19)(H,18,20)(H,21,22).
What are the key properties of 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid has a molecular weight of 327.77 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 4752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).