dioctadecanoyl (2S)-2-aminopentanedioate

C41H77NO6 — CID 57221683

IUPACdioctadecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)47-40(45)36-35-37(42)41(46)48-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,42H2,1-2H3/t37-/m0/s1
InChIKeyOULJVAMCPPWGLY-QNGWXLTQSA-N
MW680.07 g/mol
LogP11.76
Rot. Bonds36

About dioctadecanoyl (2S)-2-aminopentanedioate

dioctadecanoyl (2S)-2-aminopentanedioate (PubChem CID 57221683) has the molecular formula C41H77NO6 and a molecular weight of 680.07 g/mol. Its IUPAC name is dioctadecanoyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namedioctadecanoyl (2S)-2-aminopentanedioate
PubChem CID57221683
Molecular FormulaC41H77NO6
Molecular Weight680.07 g/mol
Exact Mass679.58
IUPAC Namedioctadecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)47-40(45)36-35-37(42)41(46)48-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,42H2,1-2H3/t37-/m0/s1
InChIKeyOULJVAMCPPWGLY-QNGWXLTQSA-N
XLogP11.76
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.07
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
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

Frequently Asked Questions

What is the IUPAC name of dioctadecanoyl (2S)-2-aminopentanedioate?
The IUPAC name of dioctadecanoyl (2S)-2-aminopentanedioate (CID 57221683) is dioctadecanoyl (2S)-2-aminopentanedioate.
What is the SMILES notation for dioctadecanoyl (2S)-2-aminopentanedioate?
The canonical SMILES for dioctadecanoyl (2S)-2-aminopentanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecanoyl (2S)-2-aminopentanedioate?
The InChIKey is OULJVAMCPPWGLY-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H77NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)47-40(45)36-35-37(42)41(46)48-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,42H2,1-2H3/t37-/m0/s1.
What are the key properties of dioctadecanoyl (2S)-2-aminopentanedioate?
dioctadecanoyl (2S)-2-aminopentanedioate has a molecular weight of 680.07 g/mol, XLogP of 11.76, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecanoyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 57221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).