3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid

C13H24N2O4 — CID 81369341

IUPAC3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(16)14-8-6-4-5-7-11(17)15-9-13(2,3)12(18)19/h4-9H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyWGEVYEAOUZFFNY-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.91
Rot. Bonds9

About 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid

3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid (PubChem CID 81369341) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
PubChem CID81369341
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(16)14-8-6-4-5-7-11(17)15-9-13(2,3)12(18)19/h4-9H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyWGEVYEAOUZFFNY-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172183
6-acetamido-N-(4-hydroxy-2,2-dimethylbutyl)hexanamide
CID 103772963
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid
CID 115427067
6-acetamido-N-propylhexanamide
CID 60654879
5-acetamido-N-ethylpentanamide
CID 145189248
5-acetamido-N-butylpentanamide
CID 123729472
6-acetamidohexanoic acid;methane
CID 163527023
N-(8-oxononyl)acetamide
CID 58114719
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid (CID 81369341) is 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid is CC(=O)NCCCCCC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid?
The InChIKey is WGEVYEAOUZFFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(16)14-8-6-4-5-7-11(17)15-9-13(2,3)12(18)19/h4-9H2,1-3H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid?
3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81369341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).