2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

C7H12N2O4S — CID 90341355

IUPAC2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)7(2,3)14(8)13/h5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyIDDRACGXWRMOHT-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.42
Rot. Bonds3

About 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (PubChem CID 90341355) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
PubChem CID90341355
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)7(2,3)14(8)13/h5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyIDDRACGXWRMOHT-UHFFFAOYSA-N
XLogP-0.42
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (CID 90341355) is 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)S(#N)=O.
What is the InChIKey of 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The InChIKey is IDDRACGXWRMOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)7(2,3)14(8)13/h5H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid has a molecular weight of 220.25 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 90341355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).