tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H27FN2O4 — CID 178056802

IUPACtert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O4/c1-17(2,3)24-15(22)14(21-16(23)25-18(4,5)6)9-11-7-8-12(20)10-13(11)19/h7-8,10,14H,9,20H2,1-6H3,(H,21,23)/t14-/m0/s1
InChIKeyXOTPUBYCQHOCHX-AWEZNQCLSA-N
MW354.42 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178056802) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID178056802
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Nametert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O4/c1-17(2,3)24-15(22)14(21-16(23)25-18(4,5)6)9-11-7-8-12(20)10-13(11)19/h7-8,10,14H,9,20H2,1-6H3,(H,21,23)/t14-/m0/s1
InChIKeyXOTPUBYCQHOCHX-AWEZNQCLSA-N
XLogP3.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279884
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 3-(2-fluoro-4-hydroxy-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167089524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178056802) is tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XOTPUBYCQHOCHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-17(2,3)24-15(22)14(21-16(23)25-18(4,5)6)9-11-7-8-12(20)10-13(11)19/h7-8,10,14H,9,20H2,1-6H3,(H,21,23)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 354.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178056802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).