[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate

C18H28FNO2 — CID 135195224

IUPAC[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate
SMILESCCC(CC)[C@@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C18H28FNO2/c1-6-14(7-2)17(13(5)22-18(21)12(4)20)16-9-8-15(19)10-11(16)3/h8-10,12-14,17H,6-7,20H2,1-5H3/t12-,13-,17-/m0/s1
InChIKeyCPQGRKDTPMCMQB-DCGLDWPTSA-N
MW309.43 g/mol
LogP3.93
Rot. Bonds7

About [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate

[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate (PubChem CID 135195224) has the molecular formula C18H28FNO2 and a molecular weight of 309.43 g/mol. Its IUPAC name is [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate
PubChem CID135195224
Molecular FormulaC18H28FNO2
Molecular Weight309.43 g/mol
Exact Mass309.21
IUPAC Name[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate
SMILESCCC(CC)[C@@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C18H28FNO2/c1-6-14(7-2)17(13(5)22-18(21)12(4)20)16-9-8-15(19)10-11(16)3/h8-10,12-14,17H,6-7,20H2,1-5H3/t12-,13-,17-/m0/s1
InChIKeyCPQGRKDTPMCMQB-DCGLDWPTSA-N
XLogP3.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-phenylpropan-2-yl alaninate--hydrogen chloride (1/1)
CID 42371
2-Methyl-1-(4-methylphenyl)propan-2-yl alaninate--hydrogen bromide (1/1)
CID 47843
[1-(4-Fluorophenyl)-2-methylpropan-2-yl] 2-amino-4-methylpentanoate
CID 44209134
2-Fluorobenzyl valinate
CID 63932842
Propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate
CID 12613902
(2-Methyl-1-phenylpropan-2-yl) 2-aminopropanoate
CID 42372
[2-Methyl-1-(4-methylphenyl)propan-2-yl] 2-aminopropanoate
CID 47844
[1-(4-fluorophenyl)-2-methylpropan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 15703344
[1-(4-Fluorophenyl)-2-methylpropan-2-yl] 2-aminopentanoate
CID 53894177
[2-Methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl] 2-aminopropanoate
CID 53936684
[1-(4-Fluorophenyl)-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 53946886
[1-(4-Fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate
CID 54338423

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate (CID 135195224) is [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate is CCC(CC)[C@@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is CPQGRKDTPMCMQB-DCGLDWPTSA-N. The full InChI is InChI=1S/C18H28FNO2/c1-6-14(7-2)17(13(5)22-18(21)12(4)20)16-9-8-15(19)10-11(16)3/h8-10,12-14,17H,6-7,20H2,1-5H3/t12-,13-,17-/m0/s1.
What are the key properties of [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 309.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 135195224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).