calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)

C36H48CaN2O12 — CID 66864521

IUPACcalcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
SMILESCC(C)CC(CNC(=O)OC(C)OC(=O)c1ccccc1)CC(=O)[O-].CC(C)CC(CNC(=O)O[C@@H](C)OC(=O)c1ccccc1)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H25NO6.Ca/c2*1-12(2)9-14(10-16(20)21)11-19-18(23)25-13(3)24-17(22)15-7-5-4-6-8-15;/h2*4-8,12-14H,9-11H2,1-3H3,(H,19,23)(H,20,21);/q;;+2/p-2/t13-,14?;;/m0../s1
InChIKeyOQCQFEQKQBHNBC-RBUUAABPSA-L
MW740.86 g/mol
LogP3.06
Rot. Bonds18

About calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)

calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate) (PubChem CID 66864521) has the molecular formula C36H48CaN2O12 and a molecular weight of 740.86 g/mol. Its IUPAC name is calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate).

Molecular Properties

Compound Namecalcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
PubChem CID66864521
Molecular FormulaC36H48CaN2O12
Molecular Weight740.86 g/mol
Exact Mass740.28
IUPAC Namecalcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
SMILESCC(C)CC(CNC(=O)OC(C)OC(=O)c1ccccc1)CC(=O)[O-].CC(C)CC(CNC(=O)O[C@@H](C)OC(=O)c1ccccc1)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H25NO6.Ca/c2*1-12(2)9-14(10-16(20)21)11-19-18(23)25-13(3)24-17(22)15-7-5-4-6-8-15;/h2*4-8,12-14H,9-11H2,1-3H3,(H,19,23)(H,20,21);/q;;+2/p-2/t13-,14?;;/m0../s1
InChIKeyOQCQFEQKQBHNBC-RBUUAABPSA-L
XLogP3.06
TPSA209.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate
CID 140649451
[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
CID 68993286
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
CID 126709602
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662609
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
3-methylbutanoate benzoate
CID 22761912

Frequently Asked Questions

What is the IUPAC name of calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)?
The IUPAC name of calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate) (CID 66864521) is calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate).
What is the SMILES notation for calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)?
The canonical SMILES for calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate) is CC(C)CC(CNC(=O)OC(C)OC(=O)c1ccccc1)CC(=O)[O-].CC(C)CC(CNC(=O)O[C@@H](C)OC(=O)c1ccccc1)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)?
The InChIKey is OQCQFEQKQBHNBC-RBUUAABPSA-L. The full InChI is InChI=1S/2C18H25NO6.Ca/c2*1-12(2)9-14(10-16(20)21)11-19-18(23)25-13(3)24-17(22)15-7-5-4-6-8-15;/h2*4-8,12-14H,9-11H2,1-3H3,(H,19,23)(H,20,21);/q;;+2/p-2/t13-,14?;;/m0../s1.
What are the key properties of calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)?
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate) has a molecular weight of 740.86 g/mol, XLogP of 3.06, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate) is sourced from PubChem (CID 66864521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).