3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid

C12H22N2O5 — CID 66172183

IUPAC3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-9(15)13-7-5-3-4-6-10(16)14-8-12(2,19)11(17)18/h19H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNKAMZUFJAIVROU-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.37
Rot. Bonds9

About 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid

3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172183) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66172183
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-9(15)13-7-5-3-4-6-10(16)14-8-12(2,19)11(17)18/h19H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNKAMZUFJAIVROU-UHFFFAOYSA-N
XLogP-0.37
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
CID 81369341
6-acetamido-N-(4-hydroxy-2,2-dimethylbutyl)hexanamide
CID 103772963
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
6-acetamido-N-propylhexanamide
CID 60654879
5-acetamido-N-ethylpentanamide
CID 145189248
5-acetamido-N-butylpentanamide
CID 123729472
2-hydroxy-3-(3-methoxypropanoylamino)-2-methylpropanoic acid
CID 66172346
6-acetamidohexanoic acid;methane
CID 163527023
N-(8-oxononyl)acetamide
CID 58114719
6-acetamido-N-(4-hydroxypentyl)hexanamide
CID 107300079
acetic acid;N-octylhexacosanamide
CID 175173130

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid (CID 66172183) is 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid is CC(=O)NCCCCCC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is NKAMZUFJAIVROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-9(15)13-7-5-3-4-6-10(16)14-8-12(2,19)11(17)18/h19H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).