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

C13H24N2O3S — CID 80612503

IUPAC3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCCCS1
InChIInChI=1S/C13H24N2O3S/c1-3-15(9-10(2)12(16)17)13(18)14-8-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZZPTYZWTUVLKOL-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.02
Rot. Bonds6

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

3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 80612503) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID80612503
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCCCS1
InChIInChI=1S/C13H24N2O3S/c1-3-15(9-10(2)12(16)17)13(18)14-8-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZZPTYZWTUVLKOL-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (CID 80612503) is 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCC1CCCCS1.
What is the InChIKey of 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is ZZPTYZWTUVLKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-15(9-10(2)12(16)17)13(18)14-8-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 80612503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).