2-[6-acetamidohexanoyl(methyl)amino]propanoic acid

C12H22N2O4 — CID 55096871

IUPAC2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
SMILESCC(=O)NCCCCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(12(17)18)14(3)11(16)7-5-4-6-8-13-10(2)15/h9H,4-8H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyIQLMPSUMSXRIQJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.61
Rot. Bonds8

About 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid

2-[6-acetamidohexanoyl(methyl)amino]propanoic acid (PubChem CID 55096871) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
PubChem CID55096871
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
SMILESCC(=O)NCCCCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(12(17)18)14(3)11(16)7-5-4-6-8-13-10(2)15/h9H,4-8H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyIQLMPSUMSXRIQJ-UHFFFAOYSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
CID 60831935
6-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylhexanamide
CID 43573628
6-acetamidohexanoic acid;methane
CID 163527023
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
N-(8-oxononyl)acetamide
CID 58114719
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
N-(10-oxododecyl)acetamide
CID 164677162
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047

Frequently Asked Questions

What is the IUPAC name of 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid (CID 55096871) is 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid is CC(=O)NCCCCCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid?
The InChIKey is IQLMPSUMSXRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(12(17)18)14(3)11(16)7-5-4-6-8-13-10(2)15/h9H,4-8H2,1-3H3,(H,13,15)(H,17,18).
What are the key properties of 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid?
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-acetamidohexanoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 55096871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).