methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate

C13H16N2O3 — CID 97256624

IUPACmethyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate
SMILESC=C[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC
InChIInChI=1S/C13H16N2O3/c1-4-9(2)11(13(17)18-3)15-12(16)10-5-7-14-8-6-10/h4-9,11H,1H2,2-3H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyPDBVWAHNYKZXCI-ONGXEEELSA-N
MW248.28 g/mol
LogP1.18
Rot. Bonds5

About methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate

methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate (PubChem CID 97256624) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate
PubChem CID97256624
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate
SMILESC=C[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC
InChIInChI=1S/C13H16N2O3/c1-4-9(2)11(13(17)18-3)15-12(16)10-5-7-14-8-6-10/h4-9,11H,1H2,2-3H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyPDBVWAHNYKZXCI-ONGXEEELSA-N
XLogP1.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate (CID 97256624) is methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate is C=C[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate?
The InChIKey is PDBVWAHNYKZXCI-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-9(2)11(13(17)18-3)15-12(16)10-5-7-14-8-6-10/h4-9,11H,1H2,2-3H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate?
methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate is sourced from PubChem (CID 97256624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).