(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid

C13H20N2O6 — CID 104921533

IUPAC(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCOCC1=CCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)CC1
InChIInChI=1S/C13H20N2O6/c1-20-8-9-3-5-15(6-4-9)13(19)14-10(12(17)18)7-11(16)21-2/h3,10H,4-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyXURQZADCLKFEKL-JTQLQIEISA-N
MW300.31 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 104921533) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID104921533
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCOCC1=CCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)CC1
InChIInChI=1S/C13H20N2O6/c1-20-8-9-3-5-15(6-4-9)13(19)14-10(12(17)18)7-11(16)21-2/h3,10H,4-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyXURQZADCLKFEKL-JTQLQIEISA-N
XLogP-0.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid (CID 104921533) is (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid is COCC1=CCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)CC1.
What is the InChIKey of (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is XURQZADCLKFEKL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O6/c1-20-8-9-3-5-15(6-4-9)13(19)14-10(12(17)18)7-11(16)21-2/h3,10H,4-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 300.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 104921533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).