methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate

C16H19NO4 — CID 71659098

IUPACmethyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO4/c1-12(16(20)21-2)17-15(19)11-10-14(18)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,17,19)/b9-8+/t12-/m0/s1
InChIKeyOCCZWNBNHMPBHU-BCPZQOPPSA-N
MW289.33 g/mol
LogP1.73
Rot. Bonds7

About methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate

methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate (PubChem CID 71659098) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate
PubChem CID71659098
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO4/c1-12(16(20)21-2)17-15(19)11-10-14(18)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,17,19)/b9-8+/t12-/m0/s1
InChIKeyOCCZWNBNHMPBHU-BCPZQOPPSA-N
XLogP1.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate (CID 71659098) is methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate?
The InChIKey is OCCZWNBNHMPBHU-BCPZQOPPSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(16(20)21-2)17-15(19)11-10-14(18)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,17,19)/b9-8+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate?
methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]propanoate is sourced from PubChem (CID 71659098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).