calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide

C15H25CaN3O6 — CID 174858476

IUPACcalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.NC(=O)c1cccnc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H17NO5.C6H6N2O.Ca.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;7-6(9)5-2-1-3-8-4-5;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-4H,(H2,7,9);;;/q;;+2;2*-1/t7-;;;;/m0..../s1
InChIKeyJYUJZJWRYJZULA-HEDVWWMMSA-N
MW383.46 g/mol
LogP-1.02
Rot. Bonds7

About calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide

calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide (PubChem CID 174858476) has the molecular formula C15H25CaN3O6 and a molecular weight of 383.46 g/mol. Its IUPAC name is calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide.

Molecular Properties

Compound Namecalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide
PubChem CID174858476
Molecular FormulaC15H25CaN3O6
Molecular Weight383.46 g/mol
Exact Mass383.14
IUPAC Namecalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.NC(=O)c1cccnc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H17NO5.C6H6N2O.Ca.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;7-6(9)5-2-1-3-8-4-5;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-4H,(H2,7,9);;;/q;;+2;2*-1/t7-;;;;/m0..../s1
InChIKeyJYUJZJWRYJZULA-HEDVWWMMSA-N
XLogP-1.02
TPSA162.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide with MolForge

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Related Compounds

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
butanedioic acid;pyridine-3-carboxamide
CID 159465776
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
CID 172837539
CID 172837539
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
acetic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129285625
benzene;pyridine-3-carboxamide
CID 66766032
calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 173090351
oxalic acid;pyridine-3-carboxamide
CID 69110411
CID 175154223
CID 175154223

Frequently Asked Questions

What is the IUPAC name of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide?
The IUPAC name of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide (CID 174858476) is calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide.
What is the SMILES notation for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide?
The canonical SMILES for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.NC(=O)c1cccnc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide?
The InChIKey is JYUJZJWRYJZULA-HEDVWWMMSA-N. The full InChI is InChI=1S/C9H17NO5.C6H6N2O.Ca.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;7-6(9)5-2-1-3-8-4-5;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-4H,(H2,7,9);;;/q;;+2;2*-1/t7-;;;;/m0..../s1.
What are the key properties of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide?
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide has a molecular weight of 383.46 g/mol, XLogP of -1.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide is sourced from PubChem (CID 174858476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).