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

C51H65BrO10 — CID 167688054

IUPACbenzyl 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
SMILESC.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)O.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1.O=C(CCCBr)OCc1ccccc1
InChIInChI=1S/C25H30O5.C14H18O3.C11H13BrO2.CH4/c1-19(2)22(15-16-23(26)21-12-7-4-8-13-21)25(28)29-17-9-14-24(27)30-18-20-10-5-3-6-11-20;1-10(2)12(14(16)17)8-9-13(15)11-6-4-3-5-7-11;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h3-8,10-13,19,22H,9,14-18H2,1-2H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);1-3,5-6H,4,7-9H2;1H4/t22-;12-;;/m00../s1
InChIKeyWMWJSNUTNSIWTC-YTFWLTJKSA-N
MW917.98 g/mol
LogP11.54
Rot. Bonds23

About 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

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 (PubChem CID 167688054) has the molecular formula C51H65BrO10 and a molecular weight of 917.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID167688054
Molecular FormulaC51H65BrO10
Molecular Weight917.98 g/mol
Exact Mass916.38
IUPAC Namebenzyl 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
SMILESC.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)O.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1.O=C(CCCBr)OCc1ccccc1
InChIInChI=1S/C25H30O5.C14H18O3.C11H13BrO2.CH4/c1-19(2)22(15-16-23(26)21-12-7-4-8-13-21)25(28)29-17-9-14-24(27)30-18-20-10-5-3-6-11-20;1-10(2)12(14(16)17)8-9-13(15)11-6-4-3-5-7-11;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h3-8,10-13,19,22H,9,14-18H2,1-2H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);1-3,5-6H,4,7-9H2;1H4/t22-;12-;;/m00../s1
InChIKeyWMWJSNUTNSIWTC-YTFWLTJKSA-N
XLogP11.54
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 511.54
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
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
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 5-hydroxyhexanoate
CID 86132450
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)O.CC(C)[C@H](CCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1.O=C(CCCBr)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is WMWJSNUTNSIWTC-YTFWLTJKSA-N. The full InChI is InChI=1S/C25H30O5.C14H18O3.C11H13BrO2.CH4/c1-19(2)22(15-16-23(26)21-12-7-4-8-13-21)25(28)29-17-9-14-24(27)30-18-20-10-5-3-6-11-20;1-10(2)12(14(16)17)8-9-13(15)11-6-4-3-5-7-11;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h3-8,10-13,19,22H,9,14-18H2,1-2H3;3-7,10,12H,8-9H2,1-2H3,(H,16,17);1-3,5-6H,4,7-9H2;1H4/t22-;12-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 917.98 g/mol, XLogP of 11.54, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).