[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate

C35H38F2N2O3 — CID 156690298

IUPAC[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate
SMILESO=C(OC[C@H](O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38F2N2O3/c36-32(25-38(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29)34(40)27-42-35(41)33(37)26-39(23-30-17-9-3-10-18-30)24-31-19-11-4-12-20-31/h1-20,32-34,40H,21-27H2/t32-,33-,34-/m0/s1
InChIKeyPBNUCLSQZIJXGR-AFEGWXKPSA-N
MW572.70 g/mol
LogP5.97
Rot. Bonds16

About [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate

[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate (PubChem CID 156690298) has the molecular formula C35H38F2N2O3 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate.

Molecular Properties

Compound Name[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate
PubChem CID156690298
Molecular FormulaC35H38F2N2O3
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Name[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate
SMILESO=C(OC[C@H](O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38F2N2O3/c36-32(25-38(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29)34(40)27-42-35(41)33(37)26-39(23-30-17-9-3-10-18-30)24-31-19-11-4-12-20-31/h1-20,32-34,40H,21-27H2/t32-,33-,34-/m0/s1
InChIKeyPBNUCLSQZIJXGR-AFEGWXKPSA-N
XLogP5.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Dibenzylamino)-2,2-difluoropropan-1-ol;ethyl 3-(dibenzylamino)-2,2-difluoropropanoate;methane;oxolane
CID 157541829
3-{Bis[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 42682340
3-{[(2-Fluorophenyl)methyl][(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007682
3-{Benzyl[(2,4-difluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007927
3-{[(2,4-Difluorophenyl)methyl][(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007947
[(2R)-3-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93147245
[(2S)-3-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93147247
[(2R)-3-[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164174
[(2S)-3-[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164175
[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164824
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
[(2R)-3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164880

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The IUPAC name of [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate (CID 156690298) is [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate.
What is the SMILES notation for [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The canonical SMILES for [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate is O=C(OC[C@H](O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The InChIKey is PBNUCLSQZIJXGR-AFEGWXKPSA-N. The full InChI is InChI=1S/C35H38F2N2O3/c36-32(25-38(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29)34(40)27-42-35(41)33(37)26-39(23-30-17-9-3-10-18-30)24-31-19-11-4-12-20-31/h1-20,32-34,40H,21-27H2/t32-,33-,34-/m0/s1.
What are the key properties of [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate?
[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate has a molecular weight of 572.70 g/mol, XLogP of 5.97, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate is sourced from PubChem (CID 156690298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).