methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate

C6H10FNO3S — CID 88726103

IUPACmethyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)N(F)C(C)=O
InChIInChI=1S/C6H10FNO3S/c1-4(9)8(7)5(3-12)6(10)11-2/h5,12H,3H2,1-2H3
InChIKeyBCFSANLSBZGJOP-UHFFFAOYSA-N
MW195.21 g/mol
LogP0.19
Rot. Bonds3

About methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate

methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate (PubChem CID 88726103) has the molecular formula C6H10FNO3S and a molecular weight of 195.21 g/mol. Its IUPAC name is methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
PubChem CID88726103
Molecular FormulaC6H10FNO3S
Molecular Weight195.21 g/mol
Exact Mass195.04
IUPAC Namemethyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)N(F)C(C)=O
InChIInChI=1S/C6H10FNO3S/c1-4(9)8(7)5(3-12)6(10)11-2/h5,12H,3H2,1-2H3
InChIKeyBCFSANLSBZGJOP-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(dimethylamino)butanoate
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methyl 2-[acetyl(methyl)amino]hexanoate
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methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate
CID 25197704
dimethyl (2S)-2-(diethylamino)butanedioate
CID 7060831
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
methyl 2-(dimethylamino)-3-methoxypropanoate
CID 59922480
acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate
CID 88524488
methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate
CID 141444190
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate?
The IUPAC name of methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate (CID 88726103) is methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate is COC(=O)C(CS)N(F)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate?
The InChIKey is BCFSANLSBZGJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO3S/c1-4(9)8(7)5(3-12)6(10)11-2/h5,12H,3H2,1-2H3.
What are the key properties of methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate?
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate has a molecular weight of 195.21 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 88726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).