amino 2-acetamido-3-nitrososulfanylpropanoate

C5H9N3O4S — CID 142714274

IUPACamino 2-acetamido-3-nitrososulfanylpropanoate
SMILESCC(=O)NC(CSN=O)C(=O)ON
InChIInChI=1S/C5H9N3O4S/c1-3(9)7-4(2-13-8-11)5(10)12-6/h4H,2,6H2,1H3,(H,7,9)
InChIKeyDIWZCMWSICLWGX-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.68
Rot. Bonds5

About amino 2-acetamido-3-nitrososulfanylpropanoate

amino 2-acetamido-3-nitrososulfanylpropanoate (PubChem CID 142714274) has the molecular formula C5H9N3O4S and a molecular weight of 207.21 g/mol. Its IUPAC name is amino 2-acetamido-3-nitrososulfanylpropanoate.

Molecular Properties

Compound Nameamino 2-acetamido-3-nitrososulfanylpropanoate
PubChem CID142714274
Molecular FormulaC5H9N3O4S
Molecular Weight207.21 g/mol
Exact Mass207.03
IUPAC Nameamino 2-acetamido-3-nitrososulfanylpropanoate
SMILESCC(=O)NC(CSN=O)C(=O)ON
InChIInChI=1S/C5H9N3O4S/c1-3(9)7-4(2-13-8-11)5(10)12-6/h4H,2,6H2,1H3,(H,7,9)
InChIKeyDIWZCMWSICLWGX-UHFFFAOYSA-N
XLogP-0.68
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
amino 2-acetamido-6-aminohexanoate
CID 89268103
N-methyl-2-(methylamino)-3-nitrososulfanylpropanamide
CID 123221245
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
CID 90914641
(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 156615456
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169

Frequently Asked Questions

What is the IUPAC name of amino 2-acetamido-3-nitrososulfanylpropanoate?
The IUPAC name of amino 2-acetamido-3-nitrososulfanylpropanoate (CID 142714274) is amino 2-acetamido-3-nitrososulfanylpropanoate.
What is the SMILES notation for amino 2-acetamido-3-nitrososulfanylpropanoate?
The canonical SMILES for amino 2-acetamido-3-nitrososulfanylpropanoate is CC(=O)NC(CSN=O)C(=O)ON.
What is the InChIKey of amino 2-acetamido-3-nitrososulfanylpropanoate?
The InChIKey is DIWZCMWSICLWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4S/c1-3(9)7-4(2-13-8-11)5(10)12-6/h4H,2,6H2,1H3,(H,7,9).
What are the key properties of amino 2-acetamido-3-nitrososulfanylpropanoate?
amino 2-acetamido-3-nitrososulfanylpropanoate has a molecular weight of 207.21 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-acetamido-3-nitrososulfanylpropanoate is sourced from PubChem (CID 142714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).