magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate

C34H48MgN2O6 — CID 101178456

IUPACmagnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate
SMILESCCCCCCC/C([O-])=N/[C@@H](Cc1ccccc1)C(=O)[O-].CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Mg+2]
InChIInChI=1S/2C17H25NO3.Mg/c2*1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14;/h2*6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21);/q;;+2/p-2/t2*15-;/m00./s1
InChIKeyPBTPCIDCBLMYHV-ZFQYHYQMSA-L
MW605.07 g/mol
LogP4.25
Rot. Bonds20

About magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate

magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate (PubChem CID 101178456) has the molecular formula C34H48MgN2O6 and a molecular weight of 605.07 g/mol. Its IUPAC name is magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemagnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate
PubChem CID101178456
Molecular FormulaC34H48MgN2O6
Molecular Weight605.07 g/mol
Exact Mass604.34
IUPAC Namemagnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate
SMILESCCCCCCC/C([O-])=N/[C@@H](Cc1ccccc1)C(=O)[O-].CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Mg+2]
InChIInChI=1S/2C17H25NO3.Mg/c2*1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14;/h2*6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21);/q;;+2/p-2/t2*15-;/m00./s1
InChIKeyPBTPCIDCBLMYHV-ZFQYHYQMSA-L
XLogP4.25
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.07
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
CID 101482569
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate?
The IUPAC name of magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate (CID 101178456) is magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate.
What is the SMILES notation for magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate?
The canonical SMILES for magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate is CCCCCCC/C([O-])=N/[C@@H](Cc1ccccc1)C(=O)[O-].CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Mg+2].
What is the InChIKey of magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate?
The InChIKey is PBTPCIDCBLMYHV-ZFQYHYQMSA-L. The full InChI is InChI=1S/2C17H25NO3.Mg/c2*1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14;/h2*6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21);/q;;+2/p-2/t2*15-;/m00./s1.
What are the key properties of magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate?
magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate has a molecular weight of 605.07 g/mol, XLogP of 4.25, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 101178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).