[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate

C20H31ClFNO3 — CID 121465897

IUPAC[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate
SMILESCCC(CC)[C@H](Oc1cc(F)cc(Cl)c1)[C@H](C)OC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H31ClFNO3/c1-6-14(7-2)19(26-17-10-15(21)9-16(22)11-17)13(5)25-20(24)18(23)8-12(3)4/h9-14,18-19H,6-8,23H2,1-5H3/t13-,18-,19+/m0/s1
InChIKeyFCKJBYMAHKEXLU-FASAQXTFSA-N
MW387.92 g/mol
LogP4.97
Rot. Bonds10

About [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate

[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate (PubChem CID 121465897) has the molecular formula C20H31ClFNO3 and a molecular weight of 387.92 g/mol. Its IUPAC name is [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate
PubChem CID121465897
Molecular FormulaC20H31ClFNO3
Molecular Weight387.92 g/mol
Exact Mass387.20
IUPAC Name[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate
SMILESCCC(CC)[C@H](Oc1cc(F)cc(Cl)c1)[C@H](C)OC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H31ClFNO3/c1-6-14(7-2)19(26-17-10-15(21)9-16(22)11-17)13(5)25-20(24)18(23)8-12(3)4/h9-14,18-19H,6-8,23H2,1-5H3/t13-,18-,19+/m0/s1
InChIKeyFCKJBYMAHKEXLU-FASAQXTFSA-N
XLogP4.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162307370
1-chloro-3-fluoro-5-pentan-3-yloxybenzene
CID 166779713
[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121462210
[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462379
2-amino-N-(2,6-dichloro-4-fluorophenyl)-4-methylpentanamide
CID 83079399
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
2-(3-chloro-5-fluorophenoxy)acetic acid
CID 23273755
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate (CID 121465897) is [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate is CCC(CC)[C@H](Oc1cc(F)cc(Cl)c1)[C@H](C)OC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is FCKJBYMAHKEXLU-FASAQXTFSA-N. The full InChI is InChI=1S/C20H31ClFNO3/c1-6-14(7-2)19(26-17-10-15(21)9-16(22)11-17)13(5)25-20(24)18(23)8-12(3)4/h9-14,18-19H,6-8,23H2,1-5H3/t13-,18-,19+/m0/s1.
What are the key properties of [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate?
[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 387.92 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 121465897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).