[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate

C20H20ClN3O6 — CID 55315691

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O6/c1-12(2)18(23-19(26)13-6-4-3-5-7-13)20(27)30-11-17(25)22-16-9-8-14(24(28)29)10-15(16)21/h3-10,12,18H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFZHJHUFSYVIRA-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.18
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate (PubChem CID 55315691) has the molecular formula C20H20ClN3O6 and a molecular weight of 433.85 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
PubChem CID55315691
Molecular FormulaC20H20ClN3O6
Molecular Weight433.85 g/mol
Exact Mass433.10
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O6/c1-12(2)18(23-19(26)13-6-4-3-5-7-13)20(27)30-11-17(25)22-16-9-8-14(24(28)29)10-15(16)21/h3-10,12,18H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFZHJHUFSYVIRA-UHFFFAOYSA-N
XLogP3.18
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2393176
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42124439
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate (CID 55315691) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate?
The InChIKey is SFZHJHUFSYVIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c1-12(2)18(23-19(26)13-6-4-3-5-7-13)20(27)30-11-17(25)22-16-9-8-14(24(28)29)10-15(16)21/h3-10,12,18H,11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate has a molecular weight of 433.85 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55315691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).