2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid

C8H11N3O6S — CID 23274937

IUPAC2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
SMILESCO/N=C(/C#N)C(=O)NC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H11N3O6S/c1-17-11-5(3-9)7(12)10-6(8(13)14)4-18(2,15)16/h6H,4H2,1-2H3,(H,10,12)(H,13,14)/b11-5-
InChIKeyQXSUWSRSNGKRQF-WZUFQYTHSA-N
MW277.26 g/mol
LogP-1.87
Rot. Bonds6

About 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid

2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid (PubChem CID 23274937) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
PubChem CID23274937
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
SMILESCO/N=C(/C#N)C(=O)NC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H11N3O6S/c1-17-11-5(3-9)7(12)10-6(8(13)14)4-18(2,15)16/h6H,4H2,1-2H3,(H,10,12)(H,13,14)/b11-5-
InChIKeyQXSUWSRSNGKRQF-WZUFQYTHSA-N
XLogP-1.87
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
CID 23275236
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
N-methoxy-2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethanimidoyl cyanide
CID 54155508
2-(cyclopropylmethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 154103046
(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide
CID 117063855
(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
CID 88603665
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 87927484
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64641675

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid?
The IUPAC name of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid (CID 23274937) is 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid.
What is the SMILES notation for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid?
The canonical SMILES for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid is CO/N=C(/C#N)C(=O)NC(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid?
The InChIKey is QXSUWSRSNGKRQF-WZUFQYTHSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-17-11-5(3-9)7(12)10-6(8(13)14)4-18(2,15)16/h6H,4H2,1-2H3,(H,10,12)(H,13,14)/b11-5-.
What are the key properties of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid?
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid has a molecular weight of 277.26 g/mol, XLogP of -1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 23274937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).