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

C14H25NO4 — CID 110835687

IUPAC2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CC(C)O1
InChIInChI=1S/C14H25NO4/c1-8(2)12(14(17)18)15(5)13(16)11-6-9(3)19-10(4)7-11/h8-12H,6-7H2,1-5H3,(H,17,18)
InChIKeyIIMZGZLEDHDTPM-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.76
Rot. Bonds4

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

2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid (PubChem CID 110835687) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
PubChem CID110835687
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CC(C)O1
InChIInChI=1S/C14H25NO4/c1-8(2)12(14(17)18)15(5)13(16)11-6-9(3)19-10(4)7-11/h8-12H,6-7H2,1-5H3,(H,17,18)
InChIKeyIIMZGZLEDHDTPM-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid (CID 110835687) is 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid is CC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid?
The InChIKey is IIMZGZLEDHDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8(2)12(14(17)18)15(5)13(16)11-6-9(3)19-10(4)7-11/h8-12H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid?
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 110835687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).