[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate

C27H33NO4 — CID 40733514

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H33NO4/c1-3-20-11-15-22(16-12-20)25(29)18-32-27(31)24(17-21-7-5-4-6-8-21)28-26(30)23-13-9-19(2)10-14-23/h4-8,11-12,15-16,19,23-24H,3,9-10,13-14,17-18H2,1-2H3,(H,28,30)/t19?,23?,24-/m0/s1
InChIKeyDHCVUADXJFZIIQ-TVNWEXPRSA-N
MW435.56 g/mol
LogP4.53
Rot. Bonds9

About [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate

[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate (PubChem CID 40733514) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate
PubChem CID40733514
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H33NO4/c1-3-20-11-15-22(16-12-20)25(29)18-32-27(31)24(17-21-7-5-4-6-8-21)28-26(30)23-13-9-19(2)10-14-23/h4-8,11-12,15-16,19,23-24H,3,9-10,13-14,17-18H2,1-2H3,(H,28,30)/t19?,23?,24-/m0/s1
InChIKeyDHCVUADXJFZIIQ-TVNWEXPRSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
CID 7299440
[2-(4-fluorophenyl)-2-oxoethyl] 2-acetamido-3-phenylpropanoate
CID 2913195
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate (CID 40733514) is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate is CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate?
The InChIKey is DHCVUADXJFZIIQ-TVNWEXPRSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-20-11-15-22(16-12-20)25(29)18-32-27(31)24(17-21-7-5-4-6-8-21)28-26(30)23-13-9-19(2)10-14-23/h4-8,11-12,15-16,19,23-24H,3,9-10,13-14,17-18H2,1-2H3,(H,28,30)/t19?,23?,24-/m0/s1.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate?
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate has a molecular weight of 435.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 40733514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).