[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

C21H24N2O5 — CID 7847991

IUPAC[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5/c1-14(2)9-12-19(24)28-20(16-7-5-4-6-8-16)21(25)22-17-11-10-15(3)13-18(17)23(26)27/h4-8,10-11,13-14,20H,9,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyZVCZNQLAONJYRD-FQEVSTJZSA-N
MW384.43 g/mol
LogP4.56
Rot. Bonds8

About [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (PubChem CID 7847991) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
PubChem CID7847991
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5/c1-14(2)9-12-19(24)28-20(16-7-5-4-6-8-16)21(25)22-17-11-10-15(3)13-18(17)23(26)27/h4-8,10-11,13-14,20H,9,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyZVCZNQLAONJYRD-FQEVSTJZSA-N
XLogP4.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496759
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 4841464
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (CID 7847991) is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.
What is the SMILES notation for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The canonical SMILES for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is Cc1ccc(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The InChIKey is ZVCZNQLAONJYRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)9-12-19(24)28-20(16-7-5-4-6-8-16)21(25)22-17-11-10-15(3)13-18(17)23(26)27/h4-8,10-11,13-14,20H,9,12H2,1-3H3,(H,22,25)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate has a molecular weight of 384.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is sourced from PubChem (CID 7847991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).