2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid

C16H23ClN2O3 — CID 122039857

IUPAC2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid
SMILESCCCC(NC(C)CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-4-5-14(16(21)22)18-11(3)8-15(20)19-12-7-6-10(2)13(17)9-12/h6-7,9,11,14,18H,4-5,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMATOQOBZGUAHRK-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.21
Rot. Bonds8

About 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid

2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid (PubChem CID 122039857) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid
PubChem CID122039857
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid
SMILESCCCC(NC(C)CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-4-5-14(16(21)22)18-11(3)8-15(20)19-12-7-6-10(2)13(17)9-12/h6-7,9,11,14,18H,4-5,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMATOQOBZGUAHRK-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid
CID 122039862
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
N-(3-chloro-4-methylphenyl)-3-[(3-hydroxy-2-methylpropyl)amino]butanamide
CID 110905995
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
4-amino-N-(3-chloro-4-methylphenyl)pentanamide;hydrochloride
CID 120558654
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
5-amino-N-(3-chloro-4-methylphenyl)-4-methylpentanamide
CID 82683230
(3R)-N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 7321085
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]butanamide
CID 47205683
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631680

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid?
The IUPAC name of 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid (CID 122039857) is 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid is CCCC(NC(C)CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid?
The InChIKey is MATOQOBZGUAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-4-5-14(16(21)22)18-11(3)8-15(20)19-12-7-6-10(2)13(17)9-12/h6-7,9,11,14,18H,4-5,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid?
2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid has a molecular weight of 326.82 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122039857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).