3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid

C13H21NO2S — CID 65060825

IUPAC3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1sccc1C
InChIInChI=1S/C13H21NO2S/c1-5-14(8-10(3)13(15)16)11(4)12-9(2)6-7-17-12/h6-7,10-11H,5,8H2,1-4H3,(H,15,16)
InChIKeyKKORNCPANQVUHQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.16
Rot. Bonds6

About 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid

3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 65060825) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
PubChem CID65060825
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1sccc1C
InChIInChI=1S/C13H21NO2S/c1-5-14(8-10(3)13(15)16)11(4)12-9(2)6-7-17-12/h6-7,10-11H,5,8H2,1-4H3,(H,15,16)
InChIKeyKKORNCPANQVUHQ-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid (CID 65060825) is 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)c1sccc1C.
What is the InChIKey of 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is KKORNCPANQVUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-14(8-10(3)13(15)16)11(4)12-9(2)6-7-17-12/h6-7,10-11H,5,8H2,1-4H3,(H,15,16).
What are the key properties of 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 255.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65060825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).