6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid

C10H15N3O4S — CID 170436878

IUPAC6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
SMILESCOC(C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)S
InChIInChI=1S/C10H15N3O4S/c1-6(17-2)9(15)13-8(10(16)18)4-3-7(14)5-12-11/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,18)
InChIKeyJSEVAYQADWTGRS-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.39
Rot. Bonds8

About 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid

6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid (PubChem CID 170436878) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid.

Molecular Properties

Compound Name6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
PubChem CID170436878
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
SMILESCOC(C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)S
InChIInChI=1S/C10H15N3O4S/c1-6(17-2)9(15)13-8(10(16)18)4-3-7(14)5-12-11/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,18)
InChIKeyJSEVAYQADWTGRS-UHFFFAOYSA-N
XLogP-0.39
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.39
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
CID 175969024
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid?
The IUPAC name of 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid (CID 170436878) is 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid.
What is the SMILES notation for 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid?
The canonical SMILES for 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid is COC(C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)S.
What is the InChIKey of 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid?
The InChIKey is JSEVAYQADWTGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-6(17-2)9(15)13-8(10(16)18)4-3-7(14)5-12-11/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,18).
What are the key properties of 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid?
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid has a molecular weight of 273.31 g/mol, XLogP of -0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid is sourced from PubChem (CID 170436878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).