[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate

C21H29FN2O4 — CID 42353174

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4/c1-13(2)18(24-20(26)15-7-5-4-6-8-15)21(27)28-14(3)19(25)23-17-11-9-16(22)10-12-17/h9-15,18H,4-8H2,1-3H3,(H,23,25)(H,24,26)/t14-,18+/m1/s1
InChIKeyRQEBUJWIDIKHMR-KDOFPFPSSA-N
MW392.47 g/mol
LogP3.42
Rot. Bonds7

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate (PubChem CID 42353174) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
PubChem CID42353174
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4/c1-13(2)18(24-20(26)15-7-5-4-6-8-15)21(27)28-14(3)19(25)23-17-11-9-16(22)10-12-17/h9-15,18H,4-8H2,1-3H3,(H,23,25)(H,24,26)/t14-,18+/m1/s1
InChIKeyRQEBUJWIDIKHMR-KDOFPFPSSA-N
XLogP3.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
CID 42027952
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-acetamidopropanoate
CID 40844676
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 15987928
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 40947216

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate (CID 42353174) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The InChIKey is RQEBUJWIDIKHMR-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-13(2)18(24-20(26)15-7-5-4-6-8-15)21(27)28-14(3)19(25)23-17-11-9-16(22)10-12-17/h9-15,18H,4-8H2,1-3H3,(H,23,25)(H,24,26)/t14-,18+/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate has a molecular weight of 392.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 42353174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).