2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid

C11H18N2O7 — CID 22237013

IUPAC2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid
SMILESCC(=O)NC(CCCC(C)(C)[N+](=O)[O-])(C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7/c1-7(14)12-11(8(15)16,9(17)18)6-4-5-10(2,3)13(19)20/h4-6H2,1-3H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyHPYGVNHAAJYMOS-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.26
Rot. Bonds8

About 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid

2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid (PubChem CID 22237013) has the molecular formula C11H18N2O7 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid
PubChem CID22237013
Molecular FormulaC11H18N2O7
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid
SMILESCC(=O)NC(CCCC(C)(C)[N+](=O)[O-])(C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7/c1-7(14)12-11(8(15)16,9(17)18)6-4-5-10(2,3)13(19)20/h4-6H2,1-3H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyHPYGVNHAAJYMOS-UHFFFAOYSA-N
XLogP0.26
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid?
The IUPAC name of 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid (CID 22237013) is 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid.
What is the SMILES notation for 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid?
The canonical SMILES for 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid is CC(=O)NC(CCCC(C)(C)[N+](=O)[O-])(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid?
The InChIKey is HPYGVNHAAJYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7/c1-7(14)12-11(8(15)16,9(17)18)6-4-5-10(2,3)13(19)20/h4-6H2,1-3H3,(H,12,14)(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid?
2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid has a molecular weight of 290.27 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioic acid is sourced from PubChem (CID 22237013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).