ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate

C12H19N3O6S — CID 170532510

IUPACethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C12H19N3O6S/c1-4-21-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)22(3,19)20/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1
InChIKeyIDGOOQMWVMRTED-WPRPVWTQSA-N
MW333.37 g/mol
LogP-0.88
Rot. Bonds9

About ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate

ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate (PubChem CID 170532510) has the molecular formula C12H19N3O6S and a molecular weight of 333.37 g/mol. Its IUPAC name is ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
PubChem CID170532510
Molecular FormulaC12H19N3O6S
Molecular Weight333.37 g/mol
Exact Mass333.10
IUPAC Nameethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C12H19N3O6S/c1-4-21-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)22(3,19)20/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1
InChIKeyIDGOOQMWVMRTED-WPRPVWTQSA-N
XLogP-0.88
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532398
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
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
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate (CID 170532510) is ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate?
The InChIKey is IDGOOQMWVMRTED-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19N3O6S/c1-4-21-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)22(3,19)20/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1.
What are the key properties of ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate?
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate has a molecular weight of 333.37 g/mol, XLogP of -0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170532510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).