tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate

C26H35F2NO3 — CID 168976236

IUPACtert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35F2NO3/c1-19(21-14-10-7-11-15-21)29(18-20-12-8-6-9-13-20)22(16-17-26(5,27)28)23(30)24(31)32-25(2,3)4/h6-15,19,22-23,30H,16-18H2,1-5H3/t19-,22-,23-/m0/s1
InChIKeyAKDYKFNLYIQJGE-VJBMBRPKSA-N
MW447.57 g/mol
LogP5.76
Rot. Bonds10

About tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate (PubChem CID 168976236) has the molecular formula C26H35F2NO3 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
PubChem CID168976236
Molecular FormulaC26H35F2NO3
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35F2NO3/c1-19(21-14-10-7-11-15-21)29(18-20-12-8-6-9-13-20)22(16-17-26(5,27)28)23(30)24(31)32-25(2,3)4/h6-15,19,22-23,30H,16-18H2,1-5H3/t19-,22-,23-/m0/s1
InChIKeyAKDYKFNLYIQJGE-VJBMBRPKSA-N
XLogP5.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate (CID 168976236) is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate?
The InChIKey is AKDYKFNLYIQJGE-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H35F2NO3/c1-19(21-14-10-7-11-15-21)29(18-20-12-8-6-9-13-20)22(16-17-26(5,27)28)23(30)24(31)32-25(2,3)4/h6-15,19,22-23,30H,16-18H2,1-5H3/t19-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate?
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate has a molecular weight of 447.57 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate is sourced from PubChem (CID 168976236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).