tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C19H26FNO5 — CID 146166620

IUPACtert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26FNO5/c1-18(2,3)25-16(23)14(21-17(24)26-19(4,5)6)11-15(22)12-7-9-13(20)10-8-12/h7-10,14H,11H2,1-6H3,(H,21,24)/t14-/m0/s1
InChIKeyMHKXHOOFBGJZFB-AWEZNQCLSA-N
MW367.42 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 146166620) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID146166620
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26FNO5/c1-18(2,3)25-16(23)14(21-17(24)26-19(4,5)6)11-15(22)12-7-9-13(20)10-8-12/h7-10,14H,11H2,1-6H3,(H,21,24)/t14-/m0/s1
InChIKeyMHKXHOOFBGJZFB-AWEZNQCLSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 146166620) is tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is MHKXHOOFBGJZFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-18(2,3)25-16(23)14(21-17(24)26-19(4,5)6)11-15(22)12-7-9-13(20)10-8-12/h7-10,14H,11H2,1-6H3,(H,21,24)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 367.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 146166620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).