magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)

C38H68MgN2O10 — CID 176590264

IUPACmagnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Mg+2]
InChIInChI=1S/2C19H35NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;/h2*16H,2-15,20H2,1H3,(H,21,22);/q;;+2/p-2/t2*16-;/m00./s1
InChIKeyOPQTZUGUSWRJDF-WUBQCMAVSA-L
MW737.27 g/mol
LogP4.85
Rot. Bonds32

About magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)

magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) (PubChem CID 176590264) has the molecular formula C38H68MgN2O10 and a molecular weight of 737.27 g/mol. Its IUPAC name is magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate).

Molecular Properties

Compound Namemagnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
PubChem CID176590264
Molecular FormulaC38H68MgN2O10
Molecular Weight737.27 g/mol
Exact Mass736.47
IUPAC Namemagnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Mg+2]
InChIInChI=1S/2C19H35NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;/h2*16H,2-15,20H2,1H3,(H,21,22);/q;;+2/p-2/t2*16-;/m00./s1
InChIKeyOPQTZUGUSWRJDF-WUBQCMAVSA-L
XLogP4.85
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.27
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211

Frequently Asked Questions

What is the IUPAC name of magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The IUPAC name of magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) (CID 176590264) is magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate).
What is the SMILES notation for magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The canonical SMILES for magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) is CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The InChIKey is OPQTZUGUSWRJDF-WUBQCMAVSA-L. The full InChI is InChI=1S/2C19H35NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;/h2*16H,2-15,20H2,1H3,(H,21,22);/q;;+2/p-2/t2*16-;/m00./s1.
What are the key properties of magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) has a molecular weight of 737.27 g/mol, XLogP of 4.85, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) is sourced from PubChem (CID 176590264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).