[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

C16H25N3O6 — CID 170443847

IUPAC[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H]1CCCOCC1
InChIInChI=1S/C16H25N3O6/c1-11(23-2)15(21)19-14(6-5-12(20)10-18-17)16(22)25-13-4-3-8-24-9-7-13/h10-11,13-14H,3-9H2,1-2H3,(H,19,21)/t11-,13-,14+/m1/s1
InChIKeyDCIJDLULAJFAHD-BNOWGMLFSA-N
MW355.39 g/mol
LogP0.27
Rot. Bonds9

About [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443847) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443847
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H]1CCCOCC1
InChIInChI=1S/C16H25N3O6/c1-11(23-2)15(21)19-14(6-5-12(20)10-18-17)16(22)25-13-4-3-8-24-9-7-13/h10-11,13-14H,3-9H2,1-2H3,(H,19,21)/t11-,13-,14+/m1/s1
InChIKeyDCIJDLULAJFAHD-BNOWGMLFSA-N
XLogP0.27
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170443847) is [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is CO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H]1CCCOCC1.
What is the InChIKey of [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is DCIJDLULAJFAHD-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-11(23-2)15(21)19-14(6-5-12(20)10-18-17)16(22)25-13-4-3-8-24-9-7-13/h10-11,13-14H,3-9H2,1-2H3,(H,19,21)/t11-,13-,14+/m1/s1.
What are the key properties of [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 355.39 g/mol, XLogP of 0.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).