methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate

C11H17N3O5S — CID 170532620

IUPACmethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)=O
InChIInChI=1S/C11H17N3O5S/c1-7(20(3)18)10(16)14-9(11(17)19-2)5-4-8(15)6-13-12/h6-7,9H,4-5H2,1-3H3,(H,14,16)/t7-,9-,20?/m0/s1
InChIKeyDATOOHLWSBZSLC-WVEBTQTCSA-N
MW303.34 g/mol
LogP-0.94
Rot. Bonds8

About methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate

methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate (PubChem CID 170532620) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
PubChem CID170532620
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Namemethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)=O
InChIInChI=1S/C11H17N3O5S/c1-7(20(3)18)10(16)14-9(11(17)19-2)5-4-8(15)6-13-12/h6-7,9H,4-5H2,1-3H3,(H,14,16)/t7-,9-,20?/m0/s1
InChIKeyDATOOHLWSBZSLC-WVEBTQTCSA-N
XLogP-0.94
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
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

(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
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
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
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-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate?
The IUPAC name of methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate (CID 170532620) is methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate is COC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)S(C)=O.
What is the InChIKey of methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate?
The InChIKey is DATOOHLWSBZSLC-WVEBTQTCSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-7(20(3)18)10(16)14-9(11(17)19-2)5-4-8(15)6-13-12/h6-7,9H,4-5H2,1-3H3,(H,14,16)/t7-,9-,20?/m0/s1.
What are the key properties of methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate?
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate has a molecular weight of 303.34 g/mol, XLogP of -0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170532620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).