[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C26H33NO4 — CID 91485189

IUPAC[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC(C)C1CC[C@H](C)CC1OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-17(2)21-15-14-18(3)16-22(21)31-26(30)24(28)23(19-10-6-4-7-11-19)27-25(29)20-12-8-5-9-13-20/h4-13,17-18,21-24,28H,14-16H2,1-3H3,(H,27,29)/t18-,21?,22?,23-,24+/m0/s1
InChIKeyQTYLMZDRSXZMBM-NSEZMTOMSA-N
MW423.55 g/mol
LogP4.52
Rot. Bonds7

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 91485189) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID91485189
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC(C)C1CC[C@H](C)CC1OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-17(2)21-15-14-18(3)16-22(21)31-26(30)24(28)23(19-10-6-4-7-11-19)27-25(29)20-12-8-5-9-13-20/h4-13,17-18,21-24,28H,14-16H2,1-3H3,(H,27,29)/t18-,21?,22?,23-,24+/m0/s1
InChIKeyQTYLMZDRSXZMBM-NSEZMTOMSA-N
XLogP4.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
CID 90970879
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 91485189) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(C)C1CC[C@H](C)CC1OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is QTYLMZDRSXZMBM-NSEZMTOMSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)21-15-14-18(3)16-22(21)31-26(30)24(28)23(19-10-6-4-7-11-19)27-25(29)20-12-8-5-9-13-20/h4-13,17-18,21-24,28H,14-16H2,1-3H3,(H,27,29)/t18-,21?,22?,23-,24+/m0/s1.
What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 423.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 91485189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).