2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid

C13H26N2O3S — CID 114128497

IUPAC2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
SMILESCSCCCCCNC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)15(10-11(16)17)12(18)14-8-6-5-7-9-19-4/h5-10H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHRTODUDCCJTHDY-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.41
Rot. Bonds8

About 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid

2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid (PubChem CID 114128497) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
PubChem CID114128497
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
SMILESCSCCCCCNC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)15(10-11(16)17)12(18)14-8-6-5-7-9-19-4/h5-10H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHRTODUDCCJTHDY-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid (CID 114128497) is 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid is CSCCCCCNC(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The InChIKey is HRTODUDCCJTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,3)15(10-11(16)17)12(18)14-8-6-5-7-9-19-4/h5-10H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid has a molecular weight of 290.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 114128497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).