(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid

C11H15N3O5 — CID 170437424

IUPAC(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCOC1)C(=O)O
InChIInChI=1S/C11H15N3O5/c12-13-5-8(15)1-2-9(11(17)18)14-10(16)7-3-4-19-6-7/h5,7,9H,1-4,6H2,(H,14,16)(H,17,18)/t7-,9+/m1/s1
InChIKeySAWGPKQGSNDWFS-APPZFPTMSA-N
MW269.26 g/mol
LogP-0.76
Rot. Bonds7

About (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid

(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid (PubChem CID 170437424) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
PubChem CID170437424
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCOC1)C(=O)O
InChIInChI=1S/C11H15N3O5/c12-13-5-8(15)1-2-9(11(17)18)14-10(16)7-3-4-19-6-7/h5,7,9H,1-4,6H2,(H,14,16)(H,17,18)/t7-,9+/m1/s1
InChIKeySAWGPKQGSNDWFS-APPZFPTMSA-N
XLogP-0.76
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
CID 170436844
(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170436902
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
(2R)-4-hydroxy-2-(oxolane-3-carbonylamino)butanoic acid
CID 107823475
2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
2-[(2-cyclopropyloxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170436744
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid (CID 170437424) is (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCOC1)C(=O)O.
What is the InChIKey of (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid?
The InChIKey is SAWGPKQGSNDWFS-APPZFPTMSA-N. The full InChI is InChI=1S/C11H15N3O5/c12-13-5-8(15)1-2-9(11(17)18)14-10(16)7-3-4-19-6-7/h5,7,9H,1-4,6H2,(H,14,16)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid?
(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 170437424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).