[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

C20H19FN2O6 — CID 126007466

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESNC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O6/c21-15-8-6-14(7-9-15)17(24)12-28-19(26)16(10-18(22)25)23-20(27)29-11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H2,22,25)(H,23,27)/t16-/m1/s1
InChIKeyZGVAMFANLJQOSU-MRXNPFEDSA-N
MW402.38 g/mol
LogP1.72
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 126007466) has the molecular formula C20H19FN2O6 and a molecular weight of 402.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID126007466
Molecular FormulaC20H19FN2O6
Molecular Weight402.38 g/mol
Exact Mass402.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESNC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O6/c21-15-8-6-14(7-9-15)17(24)12-28-19(26)16(10-18(22)25)23-20(27)29-11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H2,22,25)(H,23,27)/t16-/m1/s1
InChIKeyZGVAMFANLJQOSU-MRXNPFEDSA-N
XLogP1.72
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
CID 126006555
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243
[2-(4-fluorophenyl)-2-oxoethyl] 2-acetamido-3-phenylpropanoate
CID 2913195
5-(4-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103819682
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (CID 126007466) is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZGVAMFANLJQOSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19FN2O6/c21-15-8-6-14(7-9-15)17(24)12-28-19(26)16(10-18(22)25)23-20(27)29-11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H2,22,25)(H,23,27)/t16-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 402.38 g/mol, XLogP of 1.72, 9 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] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 126007466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).