(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate

C23H27NO3 — CID 7034999

IUPAC(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H27NO3/c25-22(15-21(23(26)27)24-16-17-7-3-1-4-8-17)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21,24H,2,5-6,9-10,15-16H2,(H,26,27)/t21-/m0/s1
InChIKeyAVYPZOHVVIYNID-NRFANRHFSA-N
MW365.47 g/mol
LogP2.19
Rot. Bonds8

About (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate

(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate (PubChem CID 7034999) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
PubChem CID7034999
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H27NO3/c25-22(15-21(23(26)27)24-16-17-7-3-1-4-8-17)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21,24H,2,5-6,9-10,15-16H2,(H,26,27)/t21-/m0/s1
InChIKeyAVYPZOHVVIYNID-NRFANRHFSA-N
XLogP2.19
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tris(4-cyclohexylphenyl)-phenacylphosphanium
CID 139734395
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 7021292
4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 3884568
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
CID 7307672
(2S)-2-(benzylazaniumyl)pentanedioate
CID 86295075
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate?
The IUPAC name of (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate (CID 7034999) is (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate?
The canonical SMILES for (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate is O=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate?
The InChIKey is AVYPZOHVVIYNID-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO3/c25-22(15-21(23(26)27)24-16-17-7-3-1-4-8-17)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21,24H,2,5-6,9-10,15-16H2,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate?
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate has a molecular weight of 365.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7034999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).