calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

C9H16CaNO5+ — CID 23615430

IUPACcalcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C9H17NO5.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+2/p-1/t7-;/m0./s1
InChIKeySXRRAEDIIGNDNU-FJXQXJEOSA-M
MW258.31 g/mol
LogP-2.76
Rot. Bonds6

About calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 23615430) has the molecular formula C9H16CaNO5+ and a molecular weight of 258.31 g/mol. Its IUPAC name is calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namecalcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID23615430
Molecular FormulaC9H16CaNO5+
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Namecalcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C9H17NO5.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+2/p-1/t7-;/m0./s1
InChIKeySXRRAEDIIGNDNU-FJXQXJEOSA-M
XLogP-2.76
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
CID 18510096
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116
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
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
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;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxidobutylidene]amino](1,2,3-13C3)propanoate
CID 175683871
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311

Frequently Asked Questions

What is the IUPAC name of calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 23615430) is calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is SXRRAEDIIGNDNU-FJXQXJEOSA-M. The full InChI is InChI=1S/C9H17NO5.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+2/p-1/t7-;/m0./s1.
What are the key properties of calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 258.31 g/mol, XLogP of -2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 23615430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).