[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C17H21FN2O6 — CID 126009742

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(24)20-12(8-14(19)22)15(23)25-9-13(21)10-4-6-11(18)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,19,22)(H,20,24)/t12-/m0/s1
InChIKeyREPYACZSZXCENT-LBPRGKRZSA-N
MW368.36 g/mol
LogP1.32
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 126009742) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID126009742
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(24)20-12(8-14(19)22)15(23)25-9-13(21)10-4-6-11(18)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,19,22)(H,20,24)/t12-/m0/s1
InChIKeyREPYACZSZXCENT-LBPRGKRZSA-N
XLogP1.32
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 151938577
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
CID 126006555
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14308414
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 126009742) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is REPYACZSZXCENT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-17(2,3)26-16(24)20-12(8-14(19)22)15(23)25-9-13(21)10-4-6-11(18)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,19,22)(H,20,24)/t12-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 368.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 126009742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).