methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate

C11H18N2O5S2 — CID 155548655

IUPACmethyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate
SMILESCOC(=O)C(CS(=O)(=O)CCCCN=C=S)NC(C)=O
InChIInChI=1S/C11H18N2O5S2/c1-9(14)13-10(11(15)18-2)7-20(16,17)6-4-3-5-12-8-19/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyFCJCGPWSAZIYCG-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.04
Rot. Bonds9

About methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate

methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate (PubChem CID 155548655) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate
PubChem CID155548655
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate
SMILESCOC(=O)C(CS(=O)(=O)CCCCN=C=S)NC(C)=O
InChIInChI=1S/C11H18N2O5S2/c1-9(14)13-10(11(15)18-2)7-20(16,17)6-4-3-5-12-8-19/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyFCJCGPWSAZIYCG-UHFFFAOYSA-N
XLogP-0.04
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate (CID 155548655) is methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate is COC(=O)C(CS(=O)(=O)CCCCN=C=S)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate?
The InChIKey is FCJCGPWSAZIYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-9(14)13-10(11(15)18-2)7-20(16,17)6-4-3-5-12-8-19/h10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate?
methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate has a molecular weight of 322.41 g/mol, XLogP of -0.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate is sourced from PubChem (CID 155548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).