2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid

C11H19NO3 — CID 62066178

IUPAC2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC1CCC=CO1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)10(11(13)14)12-7-9-5-3-4-6-15-9/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyYPWGDXMJPGQTMS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.38
Rot. Bonds5

About 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid

2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid (PubChem CID 62066178) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid
PubChem CID62066178
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC1CCC=CO1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)10(11(13)14)12-7-9-5-3-4-6-15-9/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyYPWGDXMJPGQTMS-UHFFFAOYSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid (CID 62066178) is 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid is CC(C)C(NCC1CCC=CO1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid?
The InChIKey is YPWGDXMJPGQTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)10(11(13)14)12-7-9-5-3-4-6-15-9/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid?
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid is sourced from PubChem (CID 62066178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).