[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H30FNO5 — CID 137444945

IUPAC[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FNO5/c1-12(2)17(14(4)25-16-10-8-9-15(21)11-16)26-18(23)13(3)22-19(24)27-20(5,6)7/h8-14,17H,1-7H3,(H,22,24)/t13-,14-,17?/m0/s1
InChIKeyRMIAJBZBROSRTQ-CBVZESEGSA-N
MW383.46 g/mol
LogP4.07
Rot. Bonds7

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

[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 137444945) has the molecular formula C20H30FNO5 and a molecular weight of 383.46 g/mol. Its IUPAC name is [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID137444945
Molecular FormulaC20H30FNO5
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FNO5/c1-12(2)17(14(4)25-16-10-8-9-15(21)11-16)26-18(23)13(3)22-19(24)27-20(5,6)7/h8-14,17H,1-7H3,(H,22,24)/t13-,14-,17?/m0/s1
InChIKeyRMIAJBZBROSRTQ-CBVZESEGSA-N
XLogP4.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462379
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 137444945) is [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](C)Oc1cccc(F)c1.
What is the InChIKey of [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RMIAJBZBROSRTQ-CBVZESEGSA-N. The full InChI is InChI=1S/C20H30FNO5/c1-12(2)17(14(4)25-16-10-8-9-15(21)11-16)26-18(23)13(3)22-19(24)27-20(5,6)7/h8-14,17H,1-7H3,(H,22,24)/t13-,14-,17?/m0/s1.
What are the key properties of [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 383.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 137444945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).