2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid

C9H15NO4S — CID 54424453

IUPAC2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid
SMILESCC(=O)SC(C)(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(11)15-9(2,3)4-7(12)10-5-8(13)14/h4-5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyWDBVWNXPEBKKNA-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.64
Rot. Bonds5

About 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid

2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid (PubChem CID 54424453) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid
PubChem CID54424453
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid
SMILESCC(=O)SC(C)(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(11)15-9(2,3)4-7(12)10-5-8(13)14/h4-5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyWDBVWNXPEBKKNA-UHFFFAOYSA-N
XLogP0.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.64
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-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid (CID 54424453) is 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid is CC(=O)SC(C)(C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid?
The InChIKey is WDBVWNXPEBKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(11)15-9(2,3)4-7(12)10-5-8(13)14/h4-5H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid?
2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid is sourced from PubChem (CID 54424453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).