2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide

C14H18N4O6 — CID 19385193

IUPAC2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O6/c1-8(15)13(20)16-14(2,3)7-12(19)9-4-10(17(21)22)6-11(5-9)18(23)24/h4-6,8H,7,15H2,1-3H3,(H,16,20)
InChIKeyGYPNJJAWLJMGDY-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.32
Rot. Bonds7

About 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide

2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide (PubChem CID 19385193) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide
PubChem CID19385193
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC Name2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O6/c1-8(15)13(20)16-14(2,3)7-12(19)9-4-10(17(21)22)6-11(5-9)18(23)24/h4-6,8H,7,15H2,1-3H3,(H,16,20)
InChIKeyGYPNJJAWLJMGDY-UHFFFAOYSA-N
XLogP1.32
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide?
The IUPAC name of 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide (CID 19385193) is 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide.
What is the SMILES notation for 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide?
The canonical SMILES for 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide is CC(N)C(=O)NC(C)(C)CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide?
The InChIKey is GYPNJJAWLJMGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O6/c1-8(15)13(20)16-14(2,3)7-12(19)9-4-10(17(21)22)6-11(5-9)18(23)24/h4-6,8H,7,15H2,1-3H3,(H,16,20).
What are the key properties of 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide?
2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide has a molecular weight of 338.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide is sourced from PubChem (CID 19385193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).