2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid

C7H12N2O4S — CID 5231

IUPAC2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)
InChIKeyZIIQCSMRQKCOCT-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.77
Rot. Bonds5

About 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid

2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 5231) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID5231
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)
InChIKeyZIIQCSMRQKCOCT-UHFFFAOYSA-N
XLogP0.77
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-Nitroso-N-Acetylpenicillamine
CID 6603945
N-acetyl-3-mercapto-DL-valine
CID 27372
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 157991
N-acetyl-D-penicillamine
CID 65532
N-Acetyl-3-(nitrosulfanyl)-L-valine
CID 23573700
N-acetylpenicillamine, (L)-
CID 164975
Valine, N-acetyl-3-(acetyldithio)-
CID 3066266
S-Nitroso-N-acetylcysteine
CID 122058
S-Nitroso-N-valeryl-D,L-penicillamine
CID 5232
s-Nitroso-n-valerylpenicillamine
CID 6918660
2-Acetamido-3-nitrososulfanylpropanoic acid
CID 10313479
s-Nitroso-2-mercaptopropionyl glycine
CID 16220272

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid (CID 5231) is 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)SN=O.
What is the InChIKey of 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is ZIIQCSMRQKCOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12).
What are the key properties of 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 220.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid is sourced from PubChem (CID 5231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).