methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate

C15H20N2O5 — CID 2914519

IUPACmethyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H20N2O5/c1-9(2)7-12(15(19)22-4)16-14(18)11-5-6-13(17(20)21)10(3)8-11/h5-6,8-9,12H,7H2,1-4H3,(H,16,18)
InChIKeyWCKIQGDZDANVDD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.22
Rot. Bonds6

About methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate

methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate (PubChem CID 2914519) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
PubChem CID2914519
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H20N2O5/c1-9(2)7-12(15(19)22-4)16-14(18)11-5-6-13(17(20)21)10(3)8-11/h5-6,8-9,12H,7H2,1-4H3,(H,16,18)
InChIKeyWCKIQGDZDANVDD-UHFFFAOYSA-N
XLogP2.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate (CID 2914519) is methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate?
The InChIKey is WCKIQGDZDANVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)7-12(15(19)22-4)16-14(18)11-5-6-13(17(20)21)10(3)8-11/h5-6,8-9,12H,7H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate?
methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate has a molecular weight of 308.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 2914519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).