(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid

C37H60O20 — CID 158031297

IUPAC(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid
SMILESC[C@H](CC(=O)COCCOCC(COCCOCC(=O)C[C@@H](C)C(=O)O)(COCCOCC(=O)C[C@@H](C)C(=O)O)COCCOCC(=O)C[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C37H60O20/c1-25(33(42)43)13-29(38)17-50-5-9-54-21-37(22-55-10-6-51-18-30(39)14-26(2)34(44)45,23-56-11-7-52-19-31(40)15-27(3)35(46)47)24-57-12-8-53-20-32(41)16-28(4)36(48)49/h25-28H,5-24H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t25-,26-,27-,28-/m1/s1
InChIKeyPEUWSZYPNWBJJG-BIYDSLDMSA-N
MW824.87 g/mol
LogP0.83
Rot. Bonds40

About (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid

(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid (PubChem CID 158031297) has the molecular formula C37H60O20 and a molecular weight of 824.87 g/mol. Its IUPAC name is (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid
PubChem CID158031297
Molecular FormulaC37H60O20
Molecular Weight824.87 g/mol
Exact Mass824.37
IUPAC Name(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid
SMILESC[C@H](CC(=O)COCCOCC(COCCOCC(=O)C[C@@H](C)C(=O)O)(COCCOCC(=O)C[C@@H](C)C(=O)O)COCCOCC(=O)C[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C37H60O20/c1-25(33(42)43)13-29(38)17-50-5-9-54-21-37(22-55-10-6-51-18-30(39)14-26(2)34(44)45,23-56-11-7-52-19-31(40)15-27(3)35(46)47)24-57-12-8-53-20-32(41)16-28(4)36(48)49/h25-28H,5-24H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t25-,26-,27-,28-/m1/s1
InChIKeyPEUWSZYPNWBJJG-BIYDSLDMSA-N
XLogP0.83
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.87
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid with MolForge

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Related Compounds

2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
CID 19789961
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
2-[2-(3-methylbutoxy)ethoxy]acetic acid
CID 112692943
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid
CID 175145054
4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
CID 131979541
2-[2-(4-methyl-2-oxopentoxy)ethoxy]-N-propan-2-ylacetamide
CID 163605057

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid?
The IUPAC name of (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid (CID 158031297) is (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid?
The canonical SMILES for (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid is C[C@H](CC(=O)COCCOCC(COCCOCC(=O)C[C@@H](C)C(=O)O)(COCCOCC(=O)C[C@@H](C)C(=O)O)COCCOCC(=O)C[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid?
The InChIKey is PEUWSZYPNWBJJG-BIYDSLDMSA-N. The full InChI is InChI=1S/C37H60O20/c1-25(33(42)43)13-29(38)17-50-5-9-54-21-37(22-55-10-6-51-18-30(39)14-26(2)34(44)45,23-56-11-7-52-19-31(40)15-27(3)35(46)47)24-57-12-8-53-20-32(41)16-28(4)36(48)49/h25-28H,5-24H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t25-,26-,27-,28-/m1/s1.
What are the key properties of (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid?
(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid has a molecular weight of 824.87 g/mol, XLogP of 0.83, 40 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 158031297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).