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

C11H21NO2S — CID 65062096

IUPAC3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-3-12(7-9(2)11(13)14)10-5-4-6-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyMFDZNXMJLICOGM-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.92
Rot. Bonds5

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

3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid (PubChem CID 65062096) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid
PubChem CID65062096
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-3-12(7-9(2)11(13)14)10-5-4-6-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyMFDZNXMJLICOGM-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(1-propylpiperidin-4-yl)amino]-2-methylpropanoic acid
CID 65062044
3-[methyl(thian-3-yl)amino]butanoic acid
CID 110838575
3-[[1-(dimethylcarbamoyl)piperidin-4-yl]-ethylamino]-2-methylpropanoic acid
CID 83265975
N-ethyl-N-propan-2-ylthian-3-amine
CID 127009584
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
2-[ethyl(thiolan-3-yl)amino]propanoic acid
CID 121203692
2-acetamido-3-[cyclohexyl(ethyl)amino]propanoic acid
CID 64581122
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
CID 82329250
3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid
CID 106874487
3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328405
3-[carboxymethyl(cyclopropyl)amino]-2-methylpropanoic acid
CID 82327511
3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 107297478

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid (CID 65062096) is 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C1CCCSC1.
What is the InChIKey of 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid?
The InChIKey is MFDZNXMJLICOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-12(7-9(2)11(13)14)10-5-4-6-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid?
3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65062096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).