[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate

C17H28N2O5 — CID 68947314

IUPAC[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)OC1C=CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H28N2O5/c1-11(2)14(18-16(22)24-17(4,5)6)15(21)19-9-7-8-13(10-19)23-12(3)20/h7-8,11,13-14H,9-10H2,1-6H3,(H,18,22)/t13?,14-/m1/s1
InChIKeyLQANLUTTZOUYEC-ARLHGKGLSA-N
MW340.42 g/mol
LogP1.87
Rot. Bonds4

About [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate

[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate (PubChem CID 68947314) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
PubChem CID68947314
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)OC1C=CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H28N2O5/c1-11(2)14(18-16(22)24-17(4,5)6)15(21)19-9-7-8-13(10-19)23-12(3)20/h7-8,11,13-14H,9-10H2,1-6H3,(H,18,22)/t13?,14-/m1/s1
InChIKeyLQANLUTTZOUYEC-ARLHGKGLSA-N
XLogP1.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate?
The IUPAC name of [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate (CID 68947314) is [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate.
What is the SMILES notation for [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate?
The canonical SMILES for [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate is CC(=O)OC1C=CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate?
The InChIKey is LQANLUTTZOUYEC-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-11(2)14(18-16(22)24-17(4,5)6)15(21)19-9-7-8-13(10-19)23-12(3)20/h7-8,11,13-14H,9-10H2,1-6H3,(H,18,22)/t13?,14-/m1/s1.
What are the key properties of [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate?
[1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate has a molecular weight of 340.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate is sourced from PubChem (CID 68947314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).