S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate

C9H15N3O2S — CID 170443420

IUPACS-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate
SMILESCC(C)SC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-]
InChIInChI=1S/C9H15N3O2S/c1-6(2)15-9(14)8(10)4-3-7(13)5-12-11/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1
InChIKeyXRIREZHJWRGHPR-QMMMGPOBSA-N
MW229.30 g/mol
LogP0.63
Rot. Bonds6

About S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate

S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate (PubChem CID 170443420) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate.

Molecular Properties

Compound NameS-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate
PubChem CID170443420
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameS-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate
SMILESCC(C)SC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-]
InChIInChI=1S/C9H15N3O2S/c1-6(2)15-9(14)8(10)4-3-7(13)5-12-11/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1
InChIKeyXRIREZHJWRGHPR-QMMMGPOBSA-N
XLogP0.63
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
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

propyl (2S)-2-amino-6-diazo-5-oxohexanoate
CID 174905218
S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
CID 175969024
(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135474715
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550238
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
CID 90984124
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
(2S)-2-amino-5,6-didiazohexanoic acid
CID 151899976
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate?
The IUPAC name of S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate (CID 170443420) is S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate.
What is the SMILES notation for S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate?
The canonical SMILES for S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate is CC(C)SC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-].
What is the InChIKey of S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate?
The InChIKey is XRIREZHJWRGHPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)15-9(14)8(10)4-3-7(13)5-12-11/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1.
What are the key properties of S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate?
S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate has a molecular weight of 229.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate is sourced from PubChem (CID 170443420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).