ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate

C21H27N3O6 — CID 175729783

IUPACethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H27N3O6/c1-6-30-20(29)16(8-7-14(25)11-23-22)24-18(27)10-21(4,5)15-9-17(26)12(2)13(3)19(15)28/h9,11,16H,6-8,10H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyARDFDZSSHROGOS-INIZCTEOSA-N
MW417.46 g/mol
LogP1.52
Rot. Bonds10

About ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate

ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate (PubChem CID 175729783) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate
PubChem CID175729783
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H27N3O6/c1-6-30-20(29)16(8-7-14(25)11-23-22)24-18(27)10-21(4,5)15-9-17(26)12(2)13(3)19(15)28/h9,11,16H,6-8,10H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyARDFDZSSHROGOS-INIZCTEOSA-N
XLogP1.52
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate
CID 175729759
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
CID 170532540
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
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
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
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
CID 158729392

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate (CID 175729783) is ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate?
The InChIKey is ARDFDZSSHROGOS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-6-30-20(29)16(8-7-14(25)11-23-22)24-18(27)10-21(4,5)15-9-17(26)12(2)13(3)19(15)28/h9,11,16H,6-8,10H2,1-5H3,(H,24,27)/t16-/m0/s1.
What are the key properties of ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate?
ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate has a molecular weight of 417.46 g/mol, XLogP of 1.52, 10 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-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 175729783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).