methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate

C9H12N4O3S — CID 11507135

IUPACmethyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
SMILESCOC(=O)[C@H](C[C@@](C)(C#N)C(=O)SC)N=[N+]=[N-]
InChIInChI=1S/C9H12N4O3S/c1-9(5-10,8(15)17-3)4-6(12-13-11)7(14)16-2/h6H,4H2,1-3H3/t6-,9-/m0/s1
InChIKeyPQDHTQJTIJMNPE-RCOVLWMOSA-N
MW256.29 g/mol
LogP1.65
Rot. Bonds5

About methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate

methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate (PubChem CID 11507135) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
PubChem CID11507135
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Namemethyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
SMILESCOC(=O)[C@H](C[C@@](C)(C#N)C(=O)SC)N=[N+]=[N-]
InChIInChI=1S/C9H12N4O3S/c1-9(5-10,8(15)17-3)4-6(12-13-11)7(14)16-2/h6H,4H2,1-3H3/t6-,9-/m0/s1
InChIKeyPQDHTQJTIJMNPE-RCOVLWMOSA-N
XLogP1.65
TPSA115.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 2-azidohexanoate
CID 22742063
dimethyl 2-azido-5-bromohexanedioate
CID 11426390
S-methyl (2S)-2,4-dicyano-2-methylbutanethioate
CID 102588438
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
CID 57343420
methyl 2-(2-azidoethylamino)-4,4-dimethylpentanoate
CID 66191015
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate?
The IUPAC name of methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate (CID 11507135) is methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate.
What is the SMILES notation for methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate?
The canonical SMILES for methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate is COC(=O)[C@H](C[C@@](C)(C#N)C(=O)SC)N=[N+]=[N-].
What is the InChIKey of methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate?
The InChIKey is PQDHTQJTIJMNPE-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-9(5-10,8(15)17-3)4-6(12-13-11)7(14)16-2/h6H,4H2,1-3H3/t6-,9-/m0/s1.
What are the key properties of methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate?
methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate has a molecular weight of 256.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate is sourced from PubChem (CID 11507135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).