propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate

C13H21N3O5 — CID 170443966

IUPACpropan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(C)O
InChIInChI=1S/C13H21N3O5/c1-8(2)21-11(18)10(6-5-9(17)7-15-14)16-12(19)13(3,4)20/h7-8,10,20H,5-6H2,1-4H3,(H,16,19)/t10-/m0/s1
InChIKeyCSGCHHLSTSHTNJ-JTQLQIEISA-N
MW299.33 g/mol
LogP-0.16
Rot. Bonds8

About propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate (PubChem CID 170443966) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
PubChem CID170443966
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(C)O
InChIInChI=1S/C13H21N3O5/c1-8(2)21-11(18)10(6-5-9(17)7-15-14)16-12(19)13(3,4)20/h7-8,10,20H,5-6H2,1-4H3,(H,16,19)/t10-/m0/s1
InChIKeyCSGCHHLSTSHTNJ-JTQLQIEISA-N
XLogP-0.16
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

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-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
CID 137033614
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)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
CID 170532540
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-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate (CID 170443966) is propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(C)O.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate?
The InChIKey is CSGCHHLSTSHTNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O5/c1-8(2)21-11(18)10(6-5-9(17)7-15-14)16-12(19)13(3,4)20/h7-8,10,20H,5-6H2,1-4H3,(H,16,19)/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate has a molecular weight of 299.33 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate is sourced from PubChem (CID 170443966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).