methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate

C16H25NO6 — CID 16758359

IUPACmethyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H25NO6/c1-10(13-8-7-12(19)14(9-18)23-13)5-4-6-15(20)17-11(2)16(21)22-3/h4-5,7-8,10-14,18-19H,6,9H2,1-3H3,(H,17,20)/b5-4-/t10-,11+,12+,13-,14-/m1/s1
InChIKeyYEUNEDVFWIZDHD-SRGQYRSWSA-N
MW327.38 g/mol
LogP-0.08
Rot. Bonds7

About methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate

methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate (PubChem CID 16758359) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate
PubChem CID16758359
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Namemethyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H25NO6/c1-10(13-8-7-12(19)14(9-18)23-13)5-4-6-15(20)17-11(2)16(21)22-3/h4-5,7-8,10-14,18-19H,6,9H2,1-3H3,(H,17,20)/b5-4-/t10-,11+,12+,13-,14-/m1/s1
InChIKeyYEUNEDVFWIZDHD-SRGQYRSWSA-N
XLogP-0.08
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate (CID 16758359) is methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H]1C=C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate?
The InChIKey is YEUNEDVFWIZDHD-SRGQYRSWSA-N. The full InChI is InChI=1S/C16H25NO6/c1-10(13-8-7-12(19)14(9-18)23-13)5-4-6-15(20)17-11(2)16(21)22-3/h4-5,7-8,10-14,18-19H,6,9H2,1-3H3,(H,17,20)/b5-4-/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate?
methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate has a molecular weight of 327.38 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate is sourced from PubChem (CID 16758359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).