propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate

C14H21N3O5 — CID 170443625

IUPACpropan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C14H21N3O5/c1-9(2)22-14(20)11(6-5-10(18)8-16-15)17-13(19)12-4-3-7-21-12/h8-9,11-12H,3-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyCJFBJRQZDOXGCZ-RYUDHWBXSA-N
MW311.34 g/mol
LogP0.25
Rot. Bonds8

About propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate

propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate (PubChem CID 170443625) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
PubChem CID170443625
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Namepropan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C14H21N3O5/c1-9(2)22-14(20)11(6-5-10(18)8-16-15)17-13(19)12-4-3-7-21-12/h8-9,11-12H,3-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyCJFBJRQZDOXGCZ-RYUDHWBXSA-N
XLogP0.25
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.25
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'}

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoate
CID 170443660
propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 170443628
(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170437235
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170436902
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
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
propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
CID 170443611
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate (CID 170443625) is propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H]1CCCO1.
What is the InChIKey of propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate?
The InChIKey is CJFBJRQZDOXGCZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-9(2)22-14(20)11(6-5-10(18)8-16-15)17-13(19)12-4-3-7-21-12/h8-9,11-12H,3-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate?
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate has a molecular weight of 311.34 g/mol, XLogP of 0.25, 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-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 170443625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).