4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid

C29H31ClN2O4 — CID 88762425

IUPAC4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid
SMILESCc1cccc(C)c1NC(C(=O)c1ccc(Cl)cc1)C(=O)N(CCCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C29H31ClN2O4/c1-18-8-5-9-19(2)25(18)31-26(28(35)22-13-15-23(30)16-14-22)29(36)32(17-7-12-24(33)34)27-20(3)10-6-11-21(27)4/h5-6,8-11,13-16,26,31H,7,12,17H2,1-4H3,(H,33,34)
InChIKeyLPZNMANIMVSZJQ-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.14
Rot. Bonds10

About 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid

4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid (PubChem CID 88762425) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid
PubChem CID88762425
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid
SMILESCc1cccc(C)c1NC(C(=O)c1ccc(Cl)cc1)C(=O)N(CCCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C29H31ClN2O4/c1-18-8-5-9-19(2)25(18)31-26(28(35)22-13-15-23(30)16-14-22)29(36)32(17-7-12-24(33)34)27-20(3)10-6-11-21(27)4/h5-6,8-11,13-16,26,31H,7,12,17H2,1-4H3,(H,33,34)
InChIKeyLPZNMANIMVSZJQ-UHFFFAOYSA-N
XLogP6.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid with MolForge

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Related Compounds

methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate
CID 54477565
(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid
CID 22814612
(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid
CID 70562577
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
3-(N-acetyl-2,6-dimethylanilino)-N-(4-chlorophenyl)propanamide
CID 113124917
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
(2R)-N-butyl-2-(butylamino)-N-(2,6-dimethylphenyl)propanamide
CID 129362140
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
CID 50892137
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047

Frequently Asked Questions

What is the IUPAC name of 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid?
The IUPAC name of 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid (CID 88762425) is 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid.
What is the SMILES notation for 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid?
The canonical SMILES for 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid is Cc1cccc(C)c1NC(C(=O)c1ccc(Cl)cc1)C(=O)N(CCCC(=O)O)c1c(C)cccc1C.
What is the InChIKey of 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid?
The InChIKey is LPZNMANIMVSZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-18-8-5-9-19(2)25(18)31-26(28(35)22-13-15-23(30)16-14-22)29(36)32(17-7-12-24(33)34)27-20(3)10-6-11-21(27)4/h5-6,8-11,13-16,26,31H,7,12,17H2,1-4H3,(H,33,34).
What are the key properties of 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid?
4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid has a molecular weight of 507.03 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid is sourced from PubChem (CID 88762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).