calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride

C3H9CaNO5S — CID 173179874

IUPACcalcium;(2S)-2-amino-3-sulfopropanoic acid;hydride
SMILESN[C@H](CS(=O)(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H7NO5S.Ca.2H/c4-2(3(5)6)1-10(7,8)9;;;/h2H,1,4H2,(H,5,6)(H,7,8,9);;;/q;+2;2*-1/t2-;;;/m1.../s1
InChIKeyYXHFQEFXBCHATF-QYUNTSNKSA-N
MW211.25 g/mol
LogP-1.87
Rot. Bonds3

About calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride

calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride (PubChem CID 173179874) has the molecular formula C3H9CaNO5S and a molecular weight of 211.25 g/mol. Its IUPAC name is calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride.

Molecular Properties

Compound Namecalcium;(2S)-2-amino-3-sulfopropanoic acid;hydride
PubChem CID173179874
Molecular FormulaC3H9CaNO5S
Molecular Weight211.25 g/mol
Exact Mass210.98
IUPAC Namecalcium;(2S)-2-amino-3-sulfopropanoic acid;hydride
SMILESN[C@H](CS(=O)(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H7NO5S.Ca.2H/c4-2(3(5)6)1-10(7,8)9;;;/h2H,1,4H2,(H,5,6)(H,7,8,9);;;/q;+2;2*-1/t2-;;;/m1.../s1
InChIKeyYXHFQEFXBCHATF-QYUNTSNKSA-N
XLogP-1.87
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride 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

2-amino-3-sulfopropanoic acid;butanedioic acid
CID 174432635
2-amino-3-methylsulfonylpropanoic acid;hydrochloride
CID 138111044
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
2-amino-3-(carboxymethylsulfonyl)propanoic acid
CID 4309092
3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-(phosphonomethylsulfamoyl)propanoic acid
CID 87434750
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451
(2R)-2-amino-3-(propan-2-ylsulfamoyl)propanoic acid
CID 89124021
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride?
The IUPAC name of calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride (CID 173179874) is calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride.
What is the SMILES notation for calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride?
The canonical SMILES for calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride is N[C@H](CS(=O)(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride?
The InChIKey is YXHFQEFXBCHATF-QYUNTSNKSA-N. The full InChI is InChI=1S/C3H7NO5S.Ca.2H/c4-2(3(5)6)1-10(7,8)9;;;/h2H,1,4H2,(H,5,6)(H,7,8,9);;;/q;+2;2*-1/t2-;;;/m1.../s1.
What are the key properties of calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride?
calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride has a molecular weight of 211.25 g/mol, XLogP of -1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride is sourced from PubChem (CID 173179874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).