calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate

C32H58CaN4O8 — CID 101286611

IUPACcalcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
SMILESCCCC/C=C/C/C([O-])=N/CCN(CCC(=O)[O-])CC(C)O.CCCC/C=C/CC(=O)NCCN(CCC(=O)O)CC(C)O.[Ca+2]
InChIInChI=1S/2C16H30N2O4.Ca/c2*1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h2*6-7,14,19H,3-5,8-13H2,1-2H3,(H,17,20)(H,21,22);/q;;+2/p-2/b2*7-6+;
InChIKeyLJGVTLFWWPXLHB-RWUXNGIBSA-L
MW666.91 g/mol
LogP0.72
Rot. Bonds26

About calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate

calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate (PubChem CID 101286611) has the molecular formula C32H58CaN4O8 and a molecular weight of 666.91 g/mol. Its IUPAC name is calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate.

Molecular Properties

Compound Namecalcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
PubChem CID101286611
Molecular FormulaC32H58CaN4O8
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Namecalcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
SMILESCCCC/C=C/C/C([O-])=N/CCN(CCC(=O)[O-])CC(C)O.CCCC/C=C/CC(=O)NCCN(CCC(=O)O)CC(C)O.[Ca+2]
InChIInChI=1S/2C16H30N2O4.Ca/c2*1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h2*6-7,14,19H,3-5,8-13H2,1-2H3,(H,17,20)(H,21,22);/q;;+2/p-2/b2*7-6+;
InChIKeyLJGVTLFWWPXLHB-RWUXNGIBSA-L
XLogP0.72
TPSA188.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.91
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285699
sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
CID 101286466
(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
CID 101285844
calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
CID 101276366
(E)-N-[2-[2-hydroxypropyl-[1-[[(E)-non-3-enoyl]amino]propan-2-yl]amino]propyl]non-3-enamide
CID 101285870
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053

Frequently Asked Questions

What is the IUPAC name of calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate?
The IUPAC name of calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate (CID 101286611) is calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate.
What is the SMILES notation for calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate?
The canonical SMILES for calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate is CCCC/C=C/C/C([O-])=N/CCN(CCC(=O)[O-])CC(C)O.CCCC/C=C/CC(=O)NCCN(CCC(=O)O)CC(C)O.[Ca+2].
What is the InChIKey of calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate?
The InChIKey is LJGVTLFWWPXLHB-RWUXNGIBSA-L. The full InChI is InChI=1S/2C16H30N2O4.Ca/c2*1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h2*6-7,14,19H,3-5,8-13H2,1-2H3,(H,17,20)(H,21,22);/q;;+2/p-2/b2*7-6+;.
What are the key properties of calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate?
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate has a molecular weight of 666.91 g/mol, XLogP of 0.72, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate is sourced from PubChem (CID 101286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).