sodium 2-acetamido-3-sulfanylpropanoate

C5H8NNaO3S — CID 23678797

IUPACsodium 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CS)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyKVXPBDQWIXGZEL-UHFFFAOYSA-M
MW185.18 g/mol
LogP-4.83
Rot. Bonds3

About sodium 2-acetamido-3-sulfanylpropanoate

sodium 2-acetamido-3-sulfanylpropanoate (PubChem CID 23678797) has the molecular formula C5H8NNaO3S and a molecular weight of 185.18 g/mol. Its IUPAC name is sodium 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namesodium 2-acetamido-3-sulfanylpropanoate
PubChem CID23678797
Molecular FormulaC5H8NNaO3S
Molecular Weight185.18 g/mol
Exact Mass185.01
IUPAC Namesodium 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CS)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyKVXPBDQWIXGZEL-UHFFFAOYSA-M
XLogP-4.83
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-4.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
disodium;2-acetamidopentanedioate
CID 18539436
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
calcium 2-acetamido-3-sulfidopropanoate
CID 46195372
(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
CID 155903251
N-(1-phosphanyl-3-sulfanyl-1-sulfanylidenepropan-2-yl)acetamide
CID 89034866
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683

Frequently Asked Questions

What is the IUPAC name of sodium 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of sodium 2-acetamido-3-sulfanylpropanoate (CID 23678797) is sodium 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for sodium 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for sodium 2-acetamido-3-sulfanylpropanoate is CC(=O)NC(CS)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-acetamido-3-sulfanylpropanoate?
The InChIKey is KVXPBDQWIXGZEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-acetamido-3-sulfanylpropanoate?
sodium 2-acetamido-3-sulfanylpropanoate has a molecular weight of 185.18 g/mol, XLogP of -4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 23678797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).