ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate

C10H15N3O5 — CID 101102878

IUPACethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC
InChIInChI=1S/C10H15N3O5/c1-3-18-9(15)8(13-10(16)17-2)5-4-7(14)6-12-11/h6,8H,3-5H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyFUFRINFKFZIDRJ-QMMMGPOBSA-N
MW257.25 g/mol
LogP-0.08
Rot. Bonds7

About ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate

ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate (PubChem CID 101102878) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
PubChem CID101102878
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Nameethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC
InChIInChI=1S/C10H15N3O5/c1-3-18-9(15)8(13-10(16)17-2)5-4-7(14)6-12-11/h6,8H,3-5H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyFUFRINFKFZIDRJ-QMMMGPOBSA-N
XLogP-0.08
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.08
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

ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
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
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
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
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
ethyl (2S)-6-diazo-2-[[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-5-oxohexanoate
CID 175729783
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate (CID 101102878) is ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC.
What is the InChIKey of ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate?
The InChIKey is FUFRINFKFZIDRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-3-18-9(15)8(13-10(16)17-2)5-4-7(14)6-12-11/h6,8H,3-5H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate?
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate has a molecular weight of 257.25 g/mol, XLogP of -0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate is sourced from PubChem (CID 101102878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).