2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid

C8H16N2O3S — CID 63957265

IUPAC2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
SMILESCSCCNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-6(7(11)12)5-10-8(13)9-3-4-14-2/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyONJFBJZRRNCJIA-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.37
Rot. Bonds6

About 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid

2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 63957265) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID63957265
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
SMILESCSCCNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-6(7(11)12)5-10-8(13)9-3-4-14-2/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyONJFBJZRRNCJIA-UHFFFAOYSA-N
XLogP0.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990
3-(2,3-dimethylbutylcarbamoylamino)-2-methylpropanoic acid
CID 64597206
2-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)propanamide
CID 79202458
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
3-[2-(ethylsulfamoyl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106340861
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
2-methyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 62669389
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid (CID 63957265) is 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid is CSCCNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is ONJFBJZRRNCJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-6(7(11)12)5-10-8(13)9-3-4-14-2/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13).
What are the key properties of 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63957265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).