propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate

C13H19N3O6 — CID 170443687

IUPACpropan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
SMILESCC(=O)[C@@H](O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C13H19N3O6/c1-7(2)22-13(21)10(5-4-9(18)6-15-14)16-12(20)11(19)8(3)17/h6-7,10-11,19H,4-5H2,1-3H3,(H,16,20)/t10-,11+/m0/s1
InChIKeyGGIMPXARLNEJLP-WDEREUQCSA-N
MW313.31 g/mol
LogP-0.98
Rot. Bonds9

About propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate (PubChem CID 170443687) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
PubChem CID170443687
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
SMILESCC(=O)[C@@H](O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C13H19N3O6/c1-7(2)22-13(21)10(5-4-9(18)6-15-14)16-12(20)11(19)8(3)17/h6-7,10-11,19H,4-5H2,1-3H3,(H,16,20)/t10-,11+/m0/s1
InChIKeyGGIMPXARLNEJLP-WDEREUQCSA-N
XLogP-0.98
TPSA146.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

Analyze propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
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)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
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-[[(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)-2-[(2-cyano-2-methoxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443677
propan-2-yl (2S)-2-[[(2S)-2-cyano-2-methoxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 175969029
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
propan-2-yl (2S)-2-[[(2S)-2-cyclopentyl-2-cyclopropyloxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 170443556

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate (CID 170443687) is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate is CC(=O)[C@@H](O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate?
The InChIKey is GGIMPXARLNEJLP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-7(2)22-13(21)10(5-4-9(18)6-15-14)16-12(20)11(19)8(3)17/h6-7,10-11,19H,4-5H2,1-3H3,(H,16,20)/t10-,11+/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate has a molecular weight of 313.31 g/mol, XLogP of -0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).