propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate

C19H31N3O7 — CID 137033614

IUPACpropan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C19H31N3O7/c1-11(2)16(28-17(25)19(5,6)7)29-18(26)22-14(15(24)27-12(3)4)9-8-13(23)10-21-20/h10-12,14,16H,8-9H2,1-7H3,(H,22,26)/t14-,16?/m0/s1
InChIKeyYNXOEYCVNAGYFD-LBAUFKAWSA-N
MW413.47 g/mol
LogP2.25
Rot. Bonds10

About propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate (PubChem CID 137033614) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
PubChem CID137033614
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C19H31N3O7/c1-11(2)16(28-17(25)19(5,6)7)29-18(26)22-14(15(24)27-12(3)4)9-8-13(23)10-21-20/h10-12,14,16H,8-9H2,1-7H3,(H,22,26)/t14-,16?/m0/s1
InChIKeyYNXOEYCVNAGYFD-LBAUFKAWSA-N
XLogP2.25
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158729393
[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate
CID 158244124
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-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
CID 170532540

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate (CID 137033614) is propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(OC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate?
The InChIKey is YNXOEYCVNAGYFD-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-11(2)16(28-17(25)19(5,6)7)29-18(26)22-14(15(24)27-12(3)4)9-8-13(23)10-21-20/h10-12,14,16H,8-9H2,1-7H3,(H,22,26)/t14-,16?/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate has a molecular weight of 413.47 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate is sourced from PubChem (CID 137033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).