ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H32FNO5 — CID 135054149

IUPACethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H32FNO5/c1-5-29-20(27)23(24,19(26)17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)25-21(28)30-22(2,3)4/h7,10-11,14-16,18H,5-6,8-9,12-13H2,1-4H3,(H,25,28)/t18-,23-/m0/s1
InChIKeySNYNAJRCTYPFAW-MBSDFSHPSA-N
MW421.51 g/mol
LogP4.61
Rot. Bonds7

About ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135054149) has the molecular formula C23H32FNO5 and a molecular weight of 421.51 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135054149
Molecular FormulaC23H32FNO5
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Nameethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H32FNO5/c1-5-29-20(27)23(24,19(26)17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)25-21(28)30-22(2,3)4/h7,10-11,14-16,18H,5-6,8-9,12-13H2,1-4H3,(H,25,28)/t18-,23-/m0/s1
InChIKeySNYNAJRCTYPFAW-MBSDFSHPSA-N
XLogP4.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135054149) is ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SNYNAJRCTYPFAW-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H32FNO5/c1-5-29-20(27)23(24,19(26)17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)25-21(28)30-22(2,3)4/h7,10-11,14-16,18H,5-6,8-9,12-13H2,1-4H3,(H,25,28)/t18-,23-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 421.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135054149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).