calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate

C32H58CaN4O8 — CID 101286558

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

About calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate

calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate (PubChem CID 101286558) has the molecular formula C32H58CaN4O8 and a molecular weight of 666.91 g/mol. Its IUPAC name is calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate.

Molecular Properties

Compound Namecalcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate
PubChem CID101286558
Molecular FormulaC32H58CaN4O8
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Namecalcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate
SMILESCCC/C=C/CC/C([O-])=N/CCN(CCCO)C(C)C(=O)[O-].CCC/C=C/CCC(=O)NCCN(CCCO)C(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C16H30N2O4.Ca/c2*1-3-4-5-6-7-9-15(20)17-10-12-18(11-8-13-19)14(2)16(21)22;/h2*5-6,14,19H,3-4,7-13H2,1-2H3,(H,17,20)(H,21,22);/q;;+2/p-2/b2*6-5+;
InChIKeyMKLRFCWYLIOVKC-PJJNIZFLSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate with MolForge

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Related Compounds

potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
CID 101285730
(E)-N-[2-[ethyl(9-hydroxynonyl)amino]ethyl]oct-4-enamide
CID 101274880
(E)-N-[2-(dimethylamino)ethyl]oct-4-enamide
CID 102117814
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
(E)-N-[2-[2-hydroxyethyl(octyl)amino]ethyl]oct-4-enamide
CID 102117853
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107

Frequently Asked Questions

What is the IUPAC name of calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate?
The IUPAC name of calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate (CID 101286558) is calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate.
What is the SMILES notation for calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate?
The canonical SMILES for calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate is CCC/C=C/CC/C([O-])=N/CCN(CCCO)C(C)C(=O)[O-].CCC/C=C/CCC(=O)NCCN(CCCO)C(C)C(=O)O.[Ca+2].
What is the InChIKey of calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate?
The InChIKey is MKLRFCWYLIOVKC-PJJNIZFLSA-L. The full InChI is InChI=1S/2C16H30N2O4.Ca/c2*1-3-4-5-6-7-9-15(20)17-10-12-18(11-8-13-19)14(2)16(21)22;/h2*5-6,14,19H,3-4,7-13H2,1-2H3,(H,17,20)(H,21,22);/q;;+2/p-2/b2*6-5+;.
What are the key properties of calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate?
calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-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;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate is sourced from PubChem (CID 101286558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).