propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate

C15H23N3O5 — CID 170443628

IUPACpropan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H]1CCCOC1
InChIInChI=1S/C15H23N3O5/c1-10(2)23-15(21)13(6-5-12(19)8-17-16)18-14(20)11-4-3-7-22-9-11/h8,10-11,13H,3-7,9H2,1-2H3,(H,18,20)/t11-,13-/m0/s1
InChIKeyPTKXNQCTVUWJTF-AAEUAGOBSA-N
MW325.37 g/mol
LogP0.50
Rot. Bonds8

About propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate (PubChem CID 170443628) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
PubChem CID170443628
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H]1CCCOC1
InChIInChI=1S/C15H23N3O5/c1-10(2)23-15(21)13(6-5-12(19)8-17-16)18-14(20)11-4-3-7-22-9-11/h8,10-11,13H,3-7,9H2,1-2H3,(H,18,20)/t11-,13-/m0/s1
InChIKeyPTKXNQCTVUWJTF-AAEUAGOBSA-N
XLogP0.50
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 167015701
6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
CID 170436844
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
CID 170443625
propan-2-yl (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoate
CID 170443660
(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
CID 170437424
propan-2-yl (2S)-2-[[(2S)-2-cyclopentyl-2-cyclopropyloxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 170443556
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
CID 170443611
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate (CID 170443628) is propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H]1CCCOC1.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The InChIKey is PTKXNQCTVUWJTF-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-10(2)23-15(21)13(6-5-12(19)8-17-16)18-14(20)11-4-3-7-22-9-11/h8,10-11,13H,3-7,9H2,1-2H3,(H,18,20)/t11-,13-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate has a molecular weight of 325.37 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).