ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate

C21H23F2NO5 — CID 54107113

IUPACethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23F2NO5/c1-2-28-19(26)21(22,23)18(25)17(13-15-9-5-3-6-10-15)24-20(27)29-14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyNEMYKFORFGJGBD-ZWKOTPCHSA-N
MW407.41 g/mol
LogP3.08
Rot. Bonds9

About ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate

ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 54107113) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID54107113
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Nameethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23F2NO5/c1-2-28-19(26)21(22,23)18(25)17(13-15-9-5-3-6-10-15)24-20(27)29-14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyNEMYKFORFGJGBD-ZWKOTPCHSA-N
XLogP3.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate (CID 54107113) is ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is NEMYKFORFGJGBD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-2-28-19(26)21(22,23)18(25)17(13-15-9-5-3-6-10-15)24-20(27)29-14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3,(H,24,27)/t17-,18+/m0/s1.
What are the key properties of ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 407.41 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 54107113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).