6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid

C12H17N3O5 — CID 170436844

IUPAC6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CCC(NC(=O)[C@@H]1CCCOC1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-14-6-9(16)3-4-10(12(18)19)15-11(17)8-2-1-5-20-7-8/h6,8,10H,1-5,7H2,(H,15,17)(H,18,19)/t8-,10?/m1/s1
InChIKeyYTJWAXYURLFRKT-HNHGDDPOSA-N
MW283.28 g/mol
LogP-0.37
Rot. Bonds7

About 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid

6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid (PubChem CID 170436844) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
PubChem CID170436844
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CCC(NC(=O)[C@@H]1CCCOC1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-14-6-9(16)3-4-10(12(18)19)15-11(17)8-2-1-5-20-7-8/h6,8,10H,1-5,7H2,(H,15,17)(H,18,19)/t8-,10?/m1/s1
InChIKeyYTJWAXYURLFRKT-HNHGDDPOSA-N
XLogP-0.37
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.37
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

(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
CID 170437424
propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 170443628
(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170436902
(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170437235
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
(2R)-4-hydroxy-2-(oxolane-3-carbonylamino)butanoic acid
CID 107823475
2-[(2-cyclopropyloxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170436744
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 167015701
2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
CID 170443625

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid (CID 170436844) is 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CCC(NC(=O)[C@@H]1CCCOC1)C(=O)O.
What is the InChIKey of 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid?
The InChIKey is YTJWAXYURLFRKT-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-14-6-9(16)3-4-10(12(18)19)15-11(17)8-2-1-5-20-7-8/h6,8,10H,1-5,7H2,(H,15,17)(H,18,19)/t8-,10?/m1/s1.
What are the key properties of 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid?
6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).