[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate

C26H31NO5 — CID 126009230

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
SMILESCCOC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C26H31NO5/c1-2-31-26(30)27-23(21-11-7-4-8-12-21)17-25(29)32-18-24(28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-16,19,23H,2-3,5-6,9-10,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyORQIDQJXBUQLRK-QHCPKHFHSA-N
MW437.54 g/mol
LogP5.34
Rot. Bonds9

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 126009230) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
PubChem CID126009230
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
SMILESCCOC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C26H31NO5/c1-2-31-26(30)27-23(21-11-7-4-8-12-21)17-25(29)32-18-24(28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-16,19,23H,2-3,5-6,9-10,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyORQIDQJXBUQLRK-QHCPKHFHSA-N
XLogP5.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 25425940
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate
CID 126010671
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
CID 126010381
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate (CID 126009230) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate is CCOC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is ORQIDQJXBUQLRK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31NO5/c1-2-31-26(30)27-23(21-11-7-4-8-12-21)17-25(29)32-18-24(28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-16,19,23H,2-3,5-6,9-10,17-18H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 437.54 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 126009230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).