4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid

C15H21ClN2O3 — CID 4047914

IUPAC4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCC(C)CCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-10(2)7-8-17-13(15(20)21)9-14(19)18-12-6-4-3-5-11(12)16/h3-6,10,13,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNAYKBUMFQNUZHF-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.76
Rot. Bonds8

About 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid

4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 4047914) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
PubChem CID4047914
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCC(C)CCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-10(2)7-8-17-13(15(20)21)9-14(19)18-12-6-4-3-5-11(12)16/h3-6,10,13,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNAYKBUMFQNUZHF-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
5-(2-chloroanilino)-2-ethyl-3-methyl-5-oxopentanoic acid
CID 3152083
sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 126467976
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid (CID 4047914) is 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid is CC(C)CCNC(CC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The InChIKey is NAYKBUMFQNUZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)7-8-17-13(15(20)21)9-14(19)18-12-6-4-3-5-11(12)16/h3-6,10,13,17H,7-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 4047914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).