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

C10H13N3O5 — CID 170436902

IUPAC(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCO1)C(=O)O
InChIInChI=1S/C10H13N3O5/c11-12-5-6(14)1-2-7(10(16)17)13-9(15)8-3-4-18-8/h5,7-8H,1-4H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyVZMFDIXHBNQJLN-YUMQZZPRSA-N
MW255.23 g/mol
LogP-1.01
Rot. Bonds7

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

(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid (PubChem CID 170436902) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
PubChem CID170436902
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCO1)C(=O)O
InChIInChI=1S/C10H13N3O5/c11-12-5-6(14)1-2-7(10(16)17)13-9(15)8-3-4-18-8/h5,7-8H,1-4H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyVZMFDIXHBNQJLN-YUMQZZPRSA-N
XLogP-1.01
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.01
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'}

Analyze (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoic acid
CID 170437235
(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
CID 170437424
6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
CID 170436844
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
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
2-[[(2S)-oxolane-2-carbonyl]amino]pentanedioic acid
CID 104855552
2-[(2-cyclopropyloxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170436744
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(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-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid (CID 170436902) is (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H]1CCO1)C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid?
The InChIKey is VZMFDIXHBNQJLN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H13N3O5/c11-12-5-6(14)1-2-7(10(16)17)13-9(15)8-3-4-18-8/h5,7-8H,1-4H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.01, 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-[[(2S)-oxetane-2-carbonyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).