3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid

C14H19NO6S — CID 82310273

IUPAC3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
SMILESCCOC(=O)c1cc(C)sc1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H19NO6S/c1-3-21-14(20)10-8-9(2)22-13(10)15(6-4-11(16)17)7-5-12(18)19/h8H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBEPRCMBTZONBY-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.99
Rot. Bonds9

About 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid

3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid (PubChem CID 82310273) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
PubChem CID82310273
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
SMILESCCOC(=O)c1cc(C)sc1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H19NO6S/c1-3-21-14(20)10-8-9(2)22-13(10)15(6-4-11(16)17)7-5-12(18)19/h8H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBEPRCMBTZONBY-UHFFFAOYSA-N
XLogP1.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid (CID 82310273) is 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid is CCOC(=O)c1cc(C)sc1N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid?
The InChIKey is XBEPRCMBTZONBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-3-21-14(20)10-8-9(2)22-13(10)15(6-4-11(16)17)7-5-12(18)19/h8H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid?
3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).