tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H26FNO4 — CID 138963422

IUPACtert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO4/c1-17(2,3)23-15(21)14(20-16(22)24-18(4,5)6)11-12-9-7-8-10-13(12)19/h7-10,14H,11H2,1-6H3,(H,20,22)
InChIKeyBGKLKHPSHSJAEB-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 138963422) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID138963422
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Nametert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO4/c1-17(2,3)23-15(21)14(20-16(22)24-18(4,5)6)11-12-9-7-8-10-13(12)19/h7-10,14H,11H2,1-6H3,(H,20,22)
InChIKeyBGKLKHPSHSJAEB-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dapt
CID 5311272
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-Acetyl-4-fluorophenylalanine
CID 2733295
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
N-oleoyl phenylalanine
CID 52922059
Sepiwhite
CID 10308702
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
N-Palmitoyl phenylalanine
CID 181534
Acetyl-L-phenylalanine ethyl ester
CID 94229
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 138963422) is tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BGKLKHPSHSJAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-17(2,3)23-15(21)14(20-16(22)24-18(4,5)6)11-12-9-7-8-10-13(12)19/h7-10,14H,11H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 339.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 138963422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).