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

C18H32CaN2O10 — CID 175683871

IUPACcalcium;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
SMILESCC(C)(CO)[C@@H](O)/C([O-])=[15N]/[13CH2][13CH2][13C](=O)[O-].CC(C)(CO)[C@@H](O)C(=O)[15NH][13CH2][13CH2][13C](=O)O.[Ca+2]
InChIInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1/i2*3+1,4+1,6+1,10+1;
InChIKeyFAPWYRCQGJNNSJ-DXAJRXMUSA-L
MW484.48 g/mol
LogP-4.16
Rot. Bonds12

About 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

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 (PubChem CID 175683871) has the molecular formula C18H32CaN2O10 and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecalcium;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
PubChem CID175683871
Molecular FormulaC18H32CaN2O10
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Namecalcium;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
SMILESCC(C)(CO)[C@@H](O)/C([O-])=[15N]/[13CH2][13CH2][13C](=O)[O-].CC(C)(CO)[C@@H](O)C(=O)[15NH][13CH2][13CH2][13C](=O)O.[Ca+2]
InChIInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1/i2*3+1,4+1,6+1,10+1;
InChIKeyFAPWYRCQGJNNSJ-DXAJRXMUSA-L
XLogP-4.16
TPSA222.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 5-4.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 23615430
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
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;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-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
CID 172837539
CID 172837539
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CO)[C@@H](O)/C([O-])=[15N]/[13CH2][13CH2][13C](=O)[O-].CC(C)(CO)[C@@H](O)C(=O)[15NH][13CH2][13CH2][13C](=O)O.[Ca+2].
What is the InChIKey of 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?
The InChIKey is FAPWYRCQGJNNSJ-DXAJRXMUSA-L. The full InChI is InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1/i2*3+1,4+1,6+1,10+1;.
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of -4.16, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).