benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate

C27H33NO5 — CID 159069113

IUPACbenzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate
SMILESC[C@@H](OCc1ccccc1)C(=O)NCC(=O)C1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33NO5/c1-20(32-18-22-8-4-2-5-9-22)27(31)28-17-25(29)24-14-12-21(13-15-24)16-26(30)33-19-23-10-6-3-7-11-23/h2-11,20-21,24H,12-19H2,1H3,(H,28,31)/t20-,21?,24?/m1/s1
InChIKeyWBVKHALGVBQZPD-UZGSZPBKSA-N
MW451.56 g/mol
LogP4.22
Rot. Bonds11

About benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate

benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate (PubChem CID 159069113) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate
PubChem CID159069113
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Namebenzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate
SMILESC[C@@H](OCc1ccccc1)C(=O)NCC(=O)C1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33NO5/c1-20(32-18-22-8-4-2-5-9-22)27(31)28-17-25(29)24-14-12-21(13-15-24)16-26(30)33-19-23-10-6-3-7-11-23/h2-11,20-21,24H,12-19H2,1H3,(H,28,31)/t20-,21?,24?/m1/s1
InChIKeyWBVKHALGVBQZPD-UZGSZPBKSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-phenylmethoxypropanamide
CID 47035903
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
CID 161057627
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylmethoxypropanamide
CID 39943771
2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
2-phenylmethoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42959352
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
[5-(4-aminocyclohexyl)-1,3,4-oxadiazol-2-yl]methanol;benzyl 2-[4-(2-aminoacetyl)cyclohexyl]acetate;benzyl 2-[4-[2-[(2-phenylmethoxyacetyl)amino]acetyl]cyclohexyl]acetate;benzyl 2-[4-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]acetate
CID 160661636

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate?
The IUPAC name of benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate (CID 159069113) is benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate?
The canonical SMILES for benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate is C[C@@H](OCc1ccccc1)C(=O)NCC(=O)C1CCC(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate?
The InChIKey is WBVKHALGVBQZPD-UZGSZPBKSA-N. The full InChI is InChI=1S/C27H33NO5/c1-20(32-18-22-8-4-2-5-9-22)27(31)28-17-25(29)24-14-12-21(13-15-24)16-26(30)33-19-23-10-6-3-7-11-23/h2-11,20-21,24H,12-19H2,1H3,(H,28,31)/t20-,21?,24?/m1/s1.
What are the key properties of benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate?
benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate has a molecular weight of 451.56 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-[[(2R)-2-phenylmethoxypropanoyl]amino]acetyl]cyclohexyl]acetate is sourced from PubChem (CID 159069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).