3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid

C12H24N2O3S — CID 113494161

IUPAC3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCC(C)SC
InChIInChI=1S/C12H24N2O3S/c1-5-14(8-9(2)11(15)16)12(17)13-7-6-10(3)18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyAGRDHBYLXKOUHU-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds8

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

3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 113494161) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID113494161
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCC(C)SC
InChIInChI=1S/C12H24N2O3S/c1-5-14(8-9(2)11(15)16)12(17)13-7-6-10(3)18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyAGRDHBYLXKOUHU-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853197
3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 55123161
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838341
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
3-[ethyl(2-methoxypropylcarbamoyl)amino]-2-methylpropanoic acid
CID 102699590
4-[[butyl(ethyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80540676
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[2-cyclopentyloxyethylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 63834760
2-[ethyl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184764
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
CID 115356740

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid (CID 113494161) is 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCC(C)SC.
What is the InChIKey of 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is AGRDHBYLXKOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-14(8-9(2)11(15)16)12(17)13-7-6-10(3)18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 113494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).