calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride

C17H31CaClN2O8 — CID 173372582

IUPACcalcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cc1ncc(CO)c(CO)c1O.Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H17NO5.C8H11NO3.Ca.ClH.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;;1H;;/q;;+2;;2*-1/t7-;;;;;/m0...../s1
InChIKeyOTPILUPYJZDAMX-CKFHJCMPSA-N
MW466.97 g/mol
LogP-0.70
Rot. Bonds8

About calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride

calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride (PubChem CID 173372582) has the molecular formula C17H31CaClN2O8 and a molecular weight of 466.97 g/mol. Its IUPAC name is calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride.

Molecular Properties

Compound Namecalcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride
PubChem CID173372582
Molecular FormulaC17H31CaClN2O8
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Namecalcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cc1ncc(CO)c(CO)c1O.Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H17NO5.C8H11NO3.Ca.ClH.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;;1H;;/q;;+2;;2*-1/t7-;;;;;/m0...../s1
InChIKeyOTPILUPYJZDAMX-CKFHJCMPSA-N
XLogP-0.70
TPSA180.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride with MolForge

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Related Compounds

(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxobutyl)butanamide;ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol;propane
CID 145054755
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
calcium;magnesium;copper;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;zinc
CID 174492859
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
CID 172837539
CID 172837539

Frequently Asked Questions

What is the IUPAC name of calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride?
The IUPAC name of calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride (CID 173372582) is calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride.
What is the SMILES notation for calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride?
The canonical SMILES for calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cc1ncc(CO)c(CO)c1O.Cl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride?
The InChIKey is OTPILUPYJZDAMX-CKFHJCMPSA-N. The full InChI is InChI=1S/C9H17NO5.C8H11NO3.Ca.ClH.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;;1H;;/q;;+2;;2*-1/t7-;;;;;/m0...../s1.
What are the key properties of calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride?
calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride has a molecular weight of 466.97 g/mol, XLogP of -0.70, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride is sourced from PubChem (CID 173372582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).