2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid

C10H19NO3S — CID 18978089

IUPAC2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid
SMILESCCC(C)(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-10(2,3)9(14)11-5-6-15-7-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyCJWAQWZVZNYHDX-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid

2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid (PubChem CID 18978089) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid
PubChem CID18978089
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid
SMILESCCC(C)(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-10(2,3)9(14)11-5-6-15-7-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyCJWAQWZVZNYHDX-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
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-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid (CID 18978089) is 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid is CCC(C)(C)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is CJWAQWZVZNYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-10(2,3)9(14)11-5-6-15-7-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 18978089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).