calcium 2-acetamido-3-sulfidopropanoate

C5H7CaNO3S — CID 46195372

IUPACcalcium 2-acetamido-3-sulfidopropanoate
SMILESCC(=O)NC(C[S-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H9NO3S.Ca/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyFCSNRPMFUCASJM-UHFFFAOYSA-L
MW201.26 g/mol
LogP-2.59
Rot. Bonds3

About calcium 2-acetamido-3-sulfidopropanoate

calcium 2-acetamido-3-sulfidopropanoate (PubChem CID 46195372) has the molecular formula C5H7CaNO3S and a molecular weight of 201.26 g/mol. Its IUPAC name is calcium 2-acetamido-3-sulfidopropanoate.

Molecular Properties

Compound Namecalcium 2-acetamido-3-sulfidopropanoate
PubChem CID46195372
Molecular FormulaC5H7CaNO3S
Molecular Weight201.26 g/mol
Exact Mass200.98
IUPAC Namecalcium 2-acetamido-3-sulfidopropanoate
SMILESCC(=O)NC(C[S-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H9NO3S.Ca/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyFCSNRPMFUCASJM-UHFFFAOYSA-L
XLogP-2.59
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze calcium 2-acetamido-3-sulfidopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
zinc 2-(chloroamino)-3-sulfidopropanoate
CID 102081608
dilithium;2-acetamido-3-sulfonatopropanoate
CID 23542740
(2R)-2-acetamidohexanoate
CID 6995105
disodium;2-acetamidopentanedioate
CID 18539436
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
2,6-diacetamidohexanoate
CID 78438708

Frequently Asked Questions

What is the IUPAC name of calcium 2-acetamido-3-sulfidopropanoate?
The IUPAC name of calcium 2-acetamido-3-sulfidopropanoate (CID 46195372) is calcium 2-acetamido-3-sulfidopropanoate.
What is the SMILES notation for calcium 2-acetamido-3-sulfidopropanoate?
The canonical SMILES for calcium 2-acetamido-3-sulfidopropanoate is CC(=O)NC(C[S-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-acetamido-3-sulfidopropanoate?
The InChIKey is FCSNRPMFUCASJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H9NO3S.Ca/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2.
What are the key properties of calcium 2-acetamido-3-sulfidopropanoate?
calcium 2-acetamido-3-sulfidopropanoate has a molecular weight of 201.26 g/mol, XLogP of -2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-acetamido-3-sulfidopropanoate is sourced from PubChem (CID 46195372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).