methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate

C14H19NO6S — CID 19776360

IUPACmethyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CS(=O)(=O)OC)cc1)NC(C)=O
InChIInChI=1S/C14H19NO6S/c1-10(16)15-13(14(17)20-2)8-11-4-6-12(7-5-11)9-22(18,19)21-3/h4-7,13H,8-9H2,1-3H3,(H,15,16)
InChIKeyOTMFKAXMOYDYTP-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.38
Rot. Bonds7

About methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate

methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate (PubChem CID 19776360) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate
PubChem CID19776360
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CS(=O)(=O)OC)cc1)NC(C)=O
InChIInChI=1S/C14H19NO6S/c1-10(16)15-13(14(17)20-2)8-11-4-6-12(7-5-11)9-22(18,19)21-3/h4-7,13H,8-9H2,1-3H3,(H,15,16)
InChIKeyOTMFKAXMOYDYTP-UHFFFAOYSA-N
XLogP0.38
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate (CID 19776360) is methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate is COC(=O)C(Cc1ccc(CS(=O)(=O)OC)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate?
The InChIKey is OTMFKAXMOYDYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10(16)15-13(14(17)20-2)8-11-4-6-12(7-5-11)9-22(18,19)21-3/h4-7,13H,8-9H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate?
methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate has a molecular weight of 329.37 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate is sourced from PubChem (CID 19776360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).