(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid

C13H15N3O6 — CID 170436848

IUPAC(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccco1
InChIInChI=1S/C13H15N3O6/c1-21-11(10-3-2-6-22-10)12(18)16-9(13(19)20)5-4-8(17)7-15-14/h2-3,6-7,9,11H,4-5H2,1H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyJFYJWXJICNDXQB-ONGXEEELSA-N
MW309.28 g/mol
LogP0.19
Rot. Bonds9

About (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid (PubChem CID 170436848) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
PubChem CID170436848
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccco1
InChIInChI=1S/C13H15N3O6/c1-21-11(10-3-2-6-22-10)12(18)16-9(13(19)20)5-4-8(17)7-15-14/h2-3,6-7,9,11H,4-5H2,1H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyJFYJWXJICNDXQB-ONGXEEELSA-N
XLogP0.19
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436802
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid (CID 170436848) is (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid is CO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccco1.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The InChIKey is JFYJWXJICNDXQB-ONGXEEELSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-21-11(10-3-2-6-22-10)12(18)16-9(13(19)20)5-4-8(17)7-15-14/h2-3,6-7,9,11H,4-5H2,1H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid has a molecular weight of 309.28 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).