6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid

C12H19N3O5S — CID 170437148

IUPAC6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
SMILESCC(C)C(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)S(C)=O
InChIInChI=1S/C12H19N3O5S/c1-7(2)10(21(3)20)11(17)15-9(12(18)19)5-4-8(16)6-14-13/h6-7,9-10H,4-5H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXABMIJQXROFHRG-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.39
Rot. Bonds9

About 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid

6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid (PubChem CID 170437148) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
PubChem CID170437148
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
SMILESCC(C)C(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)S(C)=O
InChIInChI=1S/C12H19N3O5S/c1-7(2)10(21(3)20)11(17)15-9(12(18)19)5-4-8(16)6-14-13/h6-7,9-10H,4-5H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXABMIJQXROFHRG-UHFFFAOYSA-N
XLogP-0.39
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135474715
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid (CID 170437148) is 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid is CC(C)C(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)S(C)=O.
What is the InChIKey of 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid?
The InChIKey is XABMIJQXROFHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-7(2)10(21(3)20)11(17)15-9(12(18)19)5-4-8(16)6-14-13/h6-7,9-10H,4-5H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid?
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid has a molecular weight of 317.37 g/mol, XLogP of -0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).