2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid

C13H26N2O3S — CID 112662766

IUPAC2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCC(CSC)N(C)C(=O)N(CC)C(C)(C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-7-10(9-19-6)14(5)12(18)15(8-2)13(3,4)11(16)17/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyXOHFOSAEPJXAQA-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.36
Rot. Bonds7

About 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid

2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 112662766) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
PubChem CID112662766
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCC(CSC)N(C)C(=O)N(CC)C(C)(C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-7-10(9-19-6)14(5)12(18)15(8-2)13(3,4)11(16)17/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyXOHFOSAEPJXAQA-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-methyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115897760
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662758
2-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662753
N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopropanecarboxamide
CID 112551625
2-cyano-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 112551674
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
3-amino-N,4,4-trimethyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 112659141
4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 112662782
2-[ethyl(3-methylpentanoyl)amino]-2-methylpropanoic acid
CID 114873698
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid (CID 112662766) is 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid is CCC(CSC)N(C)C(=O)N(CC)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is XOHFOSAEPJXAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-7-10(9-19-6)14(5)12(18)15(8-2)13(3,4)11(16)17/h10H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 112662766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).