[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H29ClFNO5 — CID 121462379

IUPAC[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C20H29ClFNO5/c1-11(2)17(13(4)26-16-9-14(21)8-15(22)10-16)27-18(24)12(3)23-19(25)28-20(5,6)7/h8-13,17H,1-7H3,(H,23,25)/t12-,13-,17+/m0/s1
InChIKeyUIYSHFINEHVASR-GDZNZVCISA-N
MW417.91 g/mol
LogP4.73
Rot. Bonds7

About [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462379) has the molecular formula C20H29ClFNO5 and a molecular weight of 417.91 g/mol. Its IUPAC name is [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462379
Molecular FormulaC20H29ClFNO5
Molecular Weight417.91 g/mol
Exact Mass417.17
IUPAC Name[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C20H29ClFNO5/c1-11(2)17(13(4)26-16-9-14(21)8-15(22)10-16)27-18(24)12(3)23-19(25)28-20(5,6)7/h8-13,17H,1-7H3,(H,23,25)/t12-,13-,17+/m0/s1
InChIKeyUIYSHFINEHVASR-GDZNZVCISA-N
XLogP4.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121462210
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162307370
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(3S,4S)-2-methyl-4-propoxypentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462541
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462507
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199490

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462379) is [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cc(F)cc(Cl)c1.
What is the InChIKey of [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UIYSHFINEHVASR-GDZNZVCISA-N. The full InChI is InChI=1S/C20H29ClFNO5/c1-11(2)17(13(4)26-16-9-14(21)8-15(22)10-16)27-18(24)12(3)23-19(25)28-20(5,6)7/h8-13,17H,1-7H3,(H,23,25)/t12-,13-,17+/m0/s1.
What are the key properties of [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 417.91 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).