4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid

C38H58O10 — CID 163743052

IUPAC4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
SMILESC.C.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H32O6.C14H18O4.2CH4/c1-16(2)18(14-20(24)27-15-17-10-7-6-8-11-17)21(25)26-13-9-12-19(23)28-22(3,4)5;1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11;;/h6-8,10-11,16,18H,9,12-15H2,1-5H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);2*1H4/t18-;12-;;/m00../s1
InChIKeyLJLCBELXFMGSTE-BWTKDZIWSA-N
MW674.87 g/mol
LogP7.81
Rot. Bonds16

About 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid

4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid (PubChem CID 163743052) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
PubChem CID163743052
Molecular FormulaC38H58O10
Molecular Weight674.87 g/mol
Exact Mass674.40
IUPAC Name4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
SMILESC.C.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H32O6.C14H18O4.2CH4/c1-16(2)18(14-20(24)27-15-17-10-7-6-8-11-17)21(25)26-13-9-12-19(23)28-22(3,4)5;1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11;;/h6-8,10-11,16,18H,9,12-15H2,1-5H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);2*1H4/t18-;12-;;/m00../s1
InChIKeyLJLCBELXFMGSTE-BWTKDZIWSA-N
XLogP7.81
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid
CID 165073964
benzyl 4-bromobutanoate;methane;(4-oxo-4-phenylmethoxybutyl) (2S)-5-oxo-5-phenyl-2-propan-2-ylpentanoate;(2S)-5-oxo-5-phenyl-2-propan-2-ylpentanoic acid
CID 167688054
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid (CID 163743052) is 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid is C.C.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid?
The InChIKey is LJLCBELXFMGSTE-BWTKDZIWSA-N. The full InChI is InChI=1S/C22H32O6.C14H18O4.2CH4/c1-16(2)18(14-20(24)27-15-17-10-7-6-8-11-17)21(25)26-13-9-12-19(23)28-22(3,4)5;1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11;;/h6-8,10-11,16,18H,9,12-15H2,1-5H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);2*1H4/t18-;12-;;/m00../s1.
What are the key properties of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid?
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid has a molecular weight of 674.87 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 163743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).