(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid

C6H9N3O5 — CID 57343420

IUPAC(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@](C)(O)C(=O)O
InChIInChI=1S/C6H9N3O5/c1-6(13,5(11)12)3(8-9-7)4(10)14-2/h3,13H,1-2H3,(H,11,12)/t3-,6+/m1/s1
InChIKeyRJNRWJAJMGWHCT-CVYQJGLWSA-N
MW203.15 g/mol
LogP-0.33
Rot. Bonds4

About (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid

(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid (PubChem CID 57343420) has the molecular formula C6H9N3O5 and a molecular weight of 203.15 g/mol. Its IUPAC name is (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
PubChem CID57343420
Molecular FormulaC6H9N3O5
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Name(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@](C)(O)C(=O)O
InChIInChI=1S/C6H9N3O5/c1-6(13,5(11)12)3(8-9-7)4(10)14-2/h3,13H,1-2H3,(H,11,12)/t3-,6+/m1/s1
InChIKeyRJNRWJAJMGWHCT-CVYQJGLWSA-N
XLogP-0.33
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
CID 90993851
(2S)-2-azido-3,3-dimethylbutanamide
CID 151787288
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate
CID 57343422
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
CID 158364328
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 2-azidohexanoate
CID 22742063
methyl 2-azido-3-[tert-butyl(dimethyl)silyl]oxybut-3-enoate
CID 132540381
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid (CID 57343420) is (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid is COC(=O)[C@@H](N=[N+]=[N-])[C@](C)(O)C(=O)O.
What is the InChIKey of (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid?
The InChIKey is RJNRWJAJMGWHCT-CVYQJGLWSA-N. The full InChI is InChI=1S/C6H9N3O5/c1-6(13,5(11)12)3(8-9-7)4(10)14-2/h3,13H,1-2H3,(H,11,12)/t3-,6+/m1/s1.
What are the key properties of (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid?
(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid has a molecular weight of 203.15 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 57343420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).