2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid

C11H19NO4S — CID 166142755

IUPAC2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid
SMILESCCC(CC)C(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-4-8(5-2)11(16)17-7(3)10(15)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyPRAJBIZMIFKVAI-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.27
Rot. Bonds7

About 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid

2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid (PubChem CID 166142755) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid
PubChem CID166142755
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid
SMILESCCC(CC)C(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-4-8(5-2)11(16)17-7(3)10(15)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyPRAJBIZMIFKVAI-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid (CID 166142755) is 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid is CCC(CC)C(=O)SC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid?
The InChIKey is PRAJBIZMIFKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-4-8(5-2)11(16)17-7(3)10(15)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid?
2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid has a molecular weight of 261.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylbutanoylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 166142755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).