calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride

C13H18CaN2O5 — CID 174947679

IUPACcalcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
SMILESCNOC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H16N2O5.Ca.2H/c1-14-20-11(16)8-7-10(13(18)19)15-12(17)9-5-3-2-4-6-9;;;/h2-6,10,14H,7-8H2,1H3,(H,15,17)(H,18,19);;;/q;+2;2*-1/t10-;;;/m0.../s1
InChIKeyZOYNBOHLAVTNLE-KAFJHEIMSA-N
MW322.37 g/mol
LogP0.17
Rot. Bonds7

About calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride

calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride (PubChem CID 174947679) has the molecular formula C13H18CaN2O5 and a molecular weight of 322.37 g/mol. Its IUPAC name is calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride.

Molecular Properties

Compound Namecalcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
PubChem CID174947679
Molecular FormulaC13H18CaN2O5
Molecular Weight322.37 g/mol
Exact Mass322.08
IUPAC Namecalcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
SMILESCNOC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H16N2O5.Ca.2H/c1-14-20-11(16)8-7-10(13(18)19)15-12(17)9-5-3-2-4-6-9;;;/h2-6,10,14H,7-8H2,1H3,(H,15,17)(H,18,19);;;/q;+2;2*-1/t10-;;;/m0.../s1
InChIKeyZOYNBOHLAVTNLE-KAFJHEIMSA-N
XLogP0.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

magnesium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947646
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(2S,5R)-2-benzamido-6,6-difluoro-5-hydroxyhexanoic acid
CID 25324625
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
CID 154613203
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride?
The IUPAC name of calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride (CID 174947679) is calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride.
What is the SMILES notation for calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride?
The canonical SMILES for calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride is CNOC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride?
The InChIKey is ZOYNBOHLAVTNLE-KAFJHEIMSA-N. The full InChI is InChI=1S/C13H16N2O5.Ca.2H/c1-14-20-11(16)8-7-10(13(18)19)15-12(17)9-5-3-2-4-6-9;;;/h2-6,10,14H,7-8H2,1H3,(H,15,17)(H,18,19);;;/q;+2;2*-1/t10-;;;/m0.../s1.
What are the key properties of calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride?
calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride has a molecular weight of 322.37 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride is sourced from PubChem (CID 174947679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).