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

C12H17N3O5 — CID 170437235

IUPAC(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H]1CCCCO1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-14-7-8(16)4-5-9(12(18)19)15-11(17)10-3-1-2-6-20-10/h7,9-10H,1-6H2,(H,15,17)(H,18,19)/t9-,10+/m0/s1
InChIKeyNRHIPTHUQCNEML-VHSXEESVSA-N
MW283.28 g/mol
LogP-0.23
Rot. Bonds7

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

(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid (PubChem CID 170437235) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
PubChem CID170437235
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H]1CCCCO1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-14-7-8(16)4-5-9(12(18)19)15-11(17)10-3-1-2-6-20-10/h7,9-10H,1-6H2,(H,15,17)(H,18,19)/t9-,10+/m0/s1
InChIKeyNRHIPTHUQCNEML-VHSXEESVSA-N
XLogP-0.23
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 ≤ 5-0.23
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-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170436902
propan-2-yl (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoate
CID 170443660
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
CID 170443625
6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
CID 170436844
2-[[(2S)-oxolane-2-carbonyl]amino]pentanedioic acid
CID 104855552
(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
CID 170437424
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
2-[(2-cyclopropyloxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170436744
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid (CID 170437235) is (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H]1CCCCO1)C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid?
The InChIKey is NRHIPTHUQCNEML-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-14-7-8(16)4-5-9(12(18)19)15-11(17)10-3-1-2-6-20-10/h7,9-10H,1-6H2,(H,15,17)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).