2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid

C12H24N2O3S — CID 112662693

IUPAC2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-12(6-2,10(15)16)9-13-11(17)14(3)7-8-18-4/h5-9H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyZFIYYWDUWSPMBC-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds8

About 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 112662693) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID112662693
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-12(6-2,10(15)16)9-13-11(17)14(3)7-8-18-4/h5-9H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyZFIYYWDUWSPMBC-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

2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
CID 112662584
2-[[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431007
2-[[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431044
2-[1-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]cyclohexyl]acetic acid
CID 115986459
2-ethyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 115430878
2-ethyl-2-[[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]butanoic acid
CID 115430777
2-hydroxy-2-methyl-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66175927
2-ethyl-2-[[[2-methylpropyl(propan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 115431036
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431021
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid (CID 112662693) is 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)N(C)CCSC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is ZFIYYWDUWSPMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-12(6-2,10(15)16)9-13-11(17)14(3)7-8-18-4/h5-9H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic 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 2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 112662693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).