calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate

C12H24CaN2O8 — CID 141294411

IUPACcalcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
SMILESCC[C@H](C)[C@H](N=O)C(=O)[O-].CC[C@H](C)[C@H](N=O)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C6H11NO3.Ca.2H2O/c2*1-3-4(2)5(7-10)6(8)9;;;/h2*4-5H,3H2,1-2H3,(H,8,9);;2*1H2/q;;+2;;/p-2/t2*4-,5-;;;/m00.../s1
InChIKeyVRLCPPBJUOHAHS-OMHQAMRASA-L
MW364.41 g/mol
LogP-2.20
Rot. Bonds8

About calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate

calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate (PubChem CID 141294411) has the molecular formula C12H24CaN2O8 and a molecular weight of 364.41 g/mol. Its IUPAC name is calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate.

Molecular Properties

Compound Namecalcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
PubChem CID141294411
Molecular FormulaC12H24CaN2O8
Molecular Weight364.41 g/mol
Exact Mass364.12
IUPAC Namecalcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
SMILESCC[C@H](C)[C@H](N=O)C(=O)[O-].CC[C@H](C)[C@H](N=O)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C6H11NO3.Ca.2H2O/c2*1-3-4(2)5(7-10)6(8)9;;;/h2*4-5H,3H2,1-2H3,(H,8,9);;2*1H2/q;;+2;;/p-2/t2*4-,5-;;;/m00.../s1
InChIKeyVRLCPPBJUOHAHS-OMHQAMRASA-L
XLogP-2.20
TPSA202.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate 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 (2S,3R)-3-hydroxy-2-nitrosobutanoate
CID 141437494
copper;bis((2S,3S)-2-amino-3-methylpentanoate);hydrate
CID 139146135
magnesium bis(2-methylbutanoate)
CID 88739715
azanium (2S,3S)-2-amino-3-methylpentanoate
CID 77105060
(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid
CID 158459469
magnesium 2-ethylpropanedioate
CID 22261989
2-methylbutanoate
CID 91073357
3-methyl-2-(trimethylazaniumyl)pentanoate
CID 157010299
magnesium bis(2-methylpentanoate)
CID 140813982
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate
CID 28505664
calcium;2-hydroxypropanoate;trihydrate
CID 23621454
magnesium;bis(2-hydroxypropanoate);hexahydrate
CID 172783503

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate?
The IUPAC name of calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate (CID 141294411) is calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate.
What is the SMILES notation for calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate?
The canonical SMILES for calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate is CC[C@H](C)[C@H](N=O)C(=O)[O-].CC[C@H](C)[C@H](N=O)C(=O)[O-].O.O.[Ca+2].
What is the InChIKey of calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate?
The InChIKey is VRLCPPBJUOHAHS-OMHQAMRASA-L. The full InChI is InChI=1S/2C6H11NO3.Ca.2H2O/c2*1-3-4(2)5(7-10)6(8)9;;;/h2*4-5H,3H2,1-2H3,(H,8,9);;2*1H2/q;;+2;;/p-2/t2*4-,5-;;;/m00.../s1.
What are the key properties of calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate?
calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate has a molecular weight of 364.41 g/mol, XLogP of -2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate is sourced from PubChem (CID 141294411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).