aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)

C57H102AlN3O15 — CID 173022348

IUPACaluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C19H35NO5.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h3*16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3/t3*16-;/m000./s1
InChIKeyLEZHBEVLAKAVRT-YWYFPRMQSA-K
MW1096.43 g/mol
LogP7.98
Rot. Bonds51

About aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)

aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate) (PubChem CID 173022348) has the molecular formula C57H102AlN3O15 and a molecular weight of 1096.43 g/mol. Its IUPAC name is aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate).

Molecular Properties

Compound Namealuminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
PubChem CID173022348
Molecular FormulaC57H102AlN3O15
Molecular Weight1096.43 g/mol
Exact Mass1095.71
IUPAC Namealuminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C19H35NO5.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h3*16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3/t3*16-;/m000./s1
InChIKeyLEZHBEVLAKAVRT-YWYFPRMQSA-K
XLogP7.98
TPSA319.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.43
LogP ≤ 57.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)?
The IUPAC name of aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate) (CID 173022348) is aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate).
What is the SMILES notation for aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)?
The canonical SMILES for aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate) is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)?
The InChIKey is LEZHBEVLAKAVRT-YWYFPRMQSA-K. The full InChI is InChI=1S/3C19H35NO5.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h3*16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3/t3*16-;/m000./s1.
What are the key properties of aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)?
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate) has a molecular weight of 1096.43 g/mol, XLogP of 7.98, 51 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate) is sourced from PubChem (CID 173022348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).