(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid

C26H49NO7 — CID 71238383

IUPAC(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO
InChIInChI=1S/C18H36O2.C8H13NO5/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h17H,3-16H2,1-2H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/t;5?,6-/m.0/s1
InChIKeyDLGINNUSXMBOSD-LVDJIYQJSA-N
MW487.68 g/mol
LogP4.60
Rot. Bonds19

About (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid

(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid (PubChem CID 71238383) has the molecular formula C26H49NO7 and a molecular weight of 487.68 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid
PubChem CID71238383
Molecular FormulaC26H49NO7
Molecular Weight487.68 g/mol
Exact Mass487.35
IUPAC Name(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO
InChIInChI=1S/C18H36O2.C8H13NO5/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h17H,3-16H2,1-2H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/t;5?,6-/m.0/s1
InChIKeyDLGINNUSXMBOSD-LVDJIYQJSA-N
XLogP4.60
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tumonoic Acid F
CID 25058103
(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
CID 25111591
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
(2S)-1-[(2S,3S,4S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid
CID 162910278
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
methyl 1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 102572144
methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 102572145
methyl 1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977305
(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate
CID 18646790
Methyl 1-[7-hydroxy-2,7-bis(oxan-2-yl)heptyl]-5-oxopyrrolidine-2-carboxylate
CID 20455160
(2S,4R)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylic acid
CID 59038725

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid?
The IUPAC name of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid (CID 71238383) is (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid.
What is the SMILES notation for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid?
The canonical SMILES for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO.
What is the InChIKey of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid?
The InChIKey is DLGINNUSXMBOSD-LVDJIYQJSA-N. The full InChI is InChI=1S/C18H36O2.C8H13NO5/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h17H,3-16H2,1-2H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/t;5?,6-/m.0/s1.
What are the key properties of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid?
(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid has a molecular weight of 487.68 g/mol, XLogP of 4.60, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;16-methylheptadecanoic acid is sourced from PubChem (CID 71238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).