[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate

C23H32N2O6 — CID 126010671

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)COC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H32N2O6/c1-15(2)13-31-23(29)25-19(12-21(24)27)22(28)30-14-20(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H2,24,27)(H,25,29)/t19-/m0/s1
InChIKeyWKFMJYMLILHYCB-IBGZPJMESA-N
MW432.52 g/mol
LogP3.09
Rot. Bonds10

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate (PubChem CID 126010671) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate
PubChem CID126010671
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)COC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H32N2O6/c1-15(2)13-31-23(29)25-19(12-21(24)27)22(28)30-14-20(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H2,24,27)(H,25,29)/t19-/m0/s1
InChIKeyWKFMJYMLILHYCB-IBGZPJMESA-N
XLogP3.09
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

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
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126005905
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
CID 126010097
1-(4-cyclobutylphenyl)-2-propan-2-yloxyethanone
CID 105131775
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate (CID 126010671) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate is CC(C)COC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate?
The InChIKey is WKFMJYMLILHYCB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N2O6/c1-15(2)13-31-23(29)25-19(12-21(24)27)22(28)30-14-20(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H2,24,27)(H,25,29)/t19-/m0/s1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate has a molecular weight of 432.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-amino-2-(2-methylpropoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 126010671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).