methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate

C17H22N2O4 — CID 71659219

IUPACmethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1cccnc1)C(C)C
InChIInChI=1S/C17H22N2O4/c1-12(2)16(17(22)23-3)19-15(21)9-8-14(20)7-6-13-5-4-10-18-11-13/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/b7-6+/t16-/m0/s1
InChIKeyQCXCQPMMIHTOHF-MOEXGYKKSA-N
MW318.37 g/mol
LogP1.76
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate (PubChem CID 71659219) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate
PubChem CID71659219
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1cccnc1)C(C)C
InChIInChI=1S/C17H22N2O4/c1-12(2)16(17(22)23-3)19-15(21)9-8-14(20)7-6-13-5-4-10-18-11-13/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/b7-6+/t16-/m0/s1
InChIKeyQCXCQPMMIHTOHF-MOEXGYKKSA-N
XLogP1.76
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate (CID 71659219) is methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1cccnc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate?
The InChIKey is QCXCQPMMIHTOHF-MOEXGYKKSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(2)16(17(22)23-3)19-15(21)9-8-14(20)7-6-13-5-4-10-18-11-13/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/b7-6+/t16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate has a molecular weight of 318.37 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]butanoate is sourced from PubChem (CID 71659219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).