2-[2-(butanoylamino)ethylsulfanyl]acetic acid

C8H15NO3S — CID 18978096

IUPAC2-[2-(butanoylamino)ethylsulfanyl]acetic acid
SMILESCCCC(=O)NCCSCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-3-7(10)9-4-5-13-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyVTXUFEJWCSWGJW-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds7

About 2-[2-(butanoylamino)ethylsulfanyl]acetic acid

2-[2-(butanoylamino)ethylsulfanyl]acetic acid (PubChem CID 18978096) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[2-(butanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(butanoylamino)ethylsulfanyl]acetic acid
PubChem CID18978096
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[2-(butanoylamino)ethylsulfanyl]acetic acid
SMILESCCCC(=O)NCCSCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-3-7(10)9-4-5-13-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyVTXUFEJWCSWGJW-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
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-(butanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(butanoylamino)ethylsulfanyl]acetic acid (CID 18978096) is 2-[2-(butanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(butanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(butanoylamino)ethylsulfanyl]acetic acid is CCCC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-(butanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is VTXUFEJWCSWGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-3-7(10)9-4-5-13-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(butanoylamino)ethylsulfanyl]acetic acid?
2-[2-(butanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 18978096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).