2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid

C14H15NO7S — CID 2732856

IUPAC2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C14H15NO7S/c1-21-13(19)8-3-4-9(14(20)22-2)10(5-8)15-11(16)6-23-7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWOLIHZSRMIKZTB-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.02
Rot. Bonds7

About 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2732856) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2732856
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C14H15NO7S/c1-21-13(19)8-3-4-9(14(20)22-2)10(5-8)15-11(16)6-23-7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWOLIHZSRMIKZTB-UHFFFAOYSA-N
XLogP1.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Methyl 2-benzamidobenzoate
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Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 2732856) is 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WOLIHZSRMIKZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7S/c1-21-13(19)8-3-4-9(14(20)22-2)10(5-8)15-11(16)6-23-7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 341.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2732856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).