3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid

C12H21NO4 — CID 110835691

IUPAC3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid
SMILESCC1CC(C(=O)N(C)CCC(=O)O)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-8-6-10(7-9(2)17-8)12(16)13(3)5-4-11(14)15/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyGXLIGRMCRUIWOL-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds4

About 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid

3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid (PubChem CID 110835691) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid
PubChem CID110835691
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid
SMILESCC1CC(C(=O)N(C)CCC(=O)O)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-8-6-10(7-9(2)17-8)12(16)13(3)5-4-11(14)15/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyGXLIGRMCRUIWOL-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]acetic acid
CID 110835673
3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
CID 122126118
3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid
CID 63046966
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110835687
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 79181416
3-[methyl-(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 107175271
3-[methyl-(1-methylpiperidine-3-carbonyl)amino]propanoic acid
CID 110837310
3-[methyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 66477411
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 93398627
3-[ethyl-(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115909737
3-[methyl-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
CID 125150139
4-[(3-aminocyclopentanecarbonyl)-methylamino]butanoic acid
CID 66009609

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid (CID 110835691) is 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid is CC1CC(C(=O)N(C)CCC(=O)O)CC(C)O1.
What is the InChIKey of 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid?
The InChIKey is GXLIGRMCRUIWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-6-10(7-9(2)17-8)12(16)13(3)5-4-11(14)15/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid?
3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethyloxane-4-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 110835691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).