2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid

C20H20Cl2N2O5 — CID 146146597

IUPAC2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)(NC(=O)CC(C)(C(=O)O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-19(2,12-4-7-14(8-5-12)24(28)29)23-17(25)11-20(3,18(26)27)13-6-9-15(21)16(22)10-13/h4-10H,11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDEYJLPOKDNRMCI-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.69
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid

2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 146146597) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID146146597
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)(NC(=O)CC(C)(C(=O)O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-19(2,12-4-7-14(8-5-12)24(28)29)23-17(25)11-20(3,18(26)27)13-6-9-15(21)16(22)10-13/h4-10H,11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDEYJLPOKDNRMCI-UHFFFAOYSA-N
XLogP4.69
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
CID 139316292
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 130408779
N-[2-(4-nitrophenyl)propan-2-yl]-3-pyridin-2-ylpropanamide
CID 71923903
1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea
CID 11417607
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide
CID 86796437
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid (CID 146146597) is 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid is CC(C)(NC(=O)CC(C)(C(=O)O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is DEYJLPOKDNRMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-19(2,12-4-7-14(8-5-12)24(28)29)23-17(25)11-20(3,18(26)27)13-6-9-15(21)16(22)10-13/h4-10H,11H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 439.30 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146146597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).