(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one

C14H26N2O2 — CID 114274953

IUPAC(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-10-6-8-16(9-7-10)13(17)12(15)11(2)18-14(3,4)5/h6,11-12H,7-9,15H2,1-5H3/t11-,12+/m1/s1
InChIKeyLYRJKBNQVIDNKM-NEPJUHHUSA-N
MW254.37 g/mol
LogP1.70
Rot. Bonds3

About (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one

(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one (PubChem CID 114274953) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one
PubChem CID114274953
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-10-6-8-16(9-7-10)13(17)12(15)11(2)18-14(3,4)5/h6,11-12H,7-9,15H2,1-5H3/t11-,12+/m1/s1
InChIKeyLYRJKBNQVIDNKM-NEPJUHHUSA-N
XLogP1.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one (CID 114274953) is (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one is CC1=CCN(C(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)CC1.
What is the InChIKey of (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The InChIKey is LYRJKBNQVIDNKM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-6-8-16(9-7-10)13(17)12(15)11(2)18-14(3,4)5/h6,11-12H,7-9,15H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one is sourced from PubChem (CID 114274953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).