2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid

C6H8N2O4S — CID 63915341

IUPAC2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid
SMILESN#CCSCC(=O)NOCC(=O)O
InChIInChI=1S/C6H8N2O4S/c7-1-2-13-4-5(9)8-12-3-6(10)11/h2-4H2,(H,8,9)(H,10,11)
InChIKeyDIYHLUCKECNEGD-UHFFFAOYSA-N
MW204.21 g/mol
LogP-0.62
Rot. Bonds6

About 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid

2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid (PubChem CID 63915341) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid
PubChem CID63915341
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid
SMILESN#CCSCC(=O)NOCC(=O)O
InChIInChI=1S/C6H8N2O4S/c7-1-2-13-4-5(9)8-12-3-6(10)11/h2-4H2,(H,8,9)(H,10,11)
InChIKeyDIYHLUCKECNEGD-UHFFFAOYSA-N
XLogP-0.62
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid
CID 79806941
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82180848
2-[2-(ethoxyamino)-2-oxoethyl]sulfanylacetic acid
CID 104570033
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
CID 64672525
3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 81065670
2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 83057845

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid (CID 63915341) is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid is N#CCSCC(=O)NOCC(=O)O.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid?
The InChIKey is DIYHLUCKECNEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c7-1-2-13-4-5(9)8-12-3-6(10)11/h2-4H2,(H,8,9)(H,10,11).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid?
2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid has a molecular weight of 204.21 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid is sourced from PubChem (CID 63915341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).