2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

C18H19NO8S2 — CID 3682002

IUPAC2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)c1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C18H19NO8S2/c1-10-13(16(22)26-2)18(28-14(10)17(23)27-3)29(24,25)19-12(15(20)21)9-11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3,(H,20,21)
InChIKeyYZFPWJFROOBFDO-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.60
Rot. Bonds8

About 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3682002) has the molecular formula C18H19NO8S2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID3682002
Molecular FormulaC18H19NO8S2
Molecular Weight441.48 g/mol
Exact Mass441.06
IUPAC Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)c1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C18H19NO8S2/c1-10-13(16(22)26-2)18(28-14(10)17(23)27-3)29(24,25)19-12(15(20)21)9-11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3,(H,20,21)
InChIKeyYZFPWJFROOBFDO-UHFFFAOYSA-N
XLogP1.60
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (CID 3682002) is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is COC(=O)c1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(C(=O)OC)c1C.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is YZFPWJFROOBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S2/c1-10-13(16(22)26-2)18(28-14(10)17(23)27-3)29(24,25)19-12(15(20)21)9-11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 441.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).