3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid

C13H26N2O3S — CID 114128529

IUPAC3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCCCCSC
InChIInChI=1S/C13H26N2O3S/c1-4-15(10-11(2)12(16)17)13(18)14-8-6-5-7-9-19-3/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyVIPBLIGIHMOARD-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.27
Rot. Bonds10

About 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid

3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 114128529) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID114128529
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCCCCSC
InChIInChI=1S/C13H26N2O3S/c1-4-15(10-11(2)12(16)17)13(18)14-8-6-5-7-9-19-3/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyVIPBLIGIHMOARD-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 106431488
2-Methyl-3-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)ethylcarbamoyl]amino]propanoic acid
CID 122008635
2-Methyl-3-[methyl(pentylcarbamoyl)amino]propanoic acid
CID 61601851
2-Methyl-3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid
CID 61809603
2-Methyl-3-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 62669394
2-Methyl-3-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 62669569
2-Methyl-3-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 62669758
2-Methyl-3-(thiomorpholine-4-carbonylamino)propanoic acid
CID 62669936
3-[Ethyl(3-methylsulfonylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852133
3-[Ethyl(pentylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853549
3-[Ethyl(2-methylsulfonylethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853564
2-Methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63957265

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid (CID 114128529) is 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCCCCSC.
What is the InChIKey of 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is VIPBLIGIHMOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-15(10-11(2)12(16)17)13(18)14-8-6-5-7-9-19-3/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).