tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate

C20H26F2N2O3S — CID 56649320

IUPACtert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@@H](O)CNCc1cccs1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H26F2N2O3S/c1-19(2,3)27-18(26)24-17(20(21,22)14-8-5-4-6-9-14)16(25)13-23-12-15-10-7-11-28-15/h4-11,16-17,23,25H,12-13H2,1-3H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyIKZSGYDKUDQDCM-DLBZAZTESA-N
MW412.50 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate

tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 56649320) has the molecular formula C20H26F2N2O3S and a molecular weight of 412.50 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID56649320
Molecular FormulaC20H26F2N2O3S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Nametert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@@H](O)CNCc1cccs1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H26F2N2O3S/c1-19(2,3)27-18(26)24-17(20(21,22)14-8-5-4-6-9-14)16(25)13-23-12-15-10-7-11-28-15/h4-11,16-17,23,25H,12-13H2,1-3H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyIKZSGYDKUDQDCM-DLBZAZTESA-N
XLogP3.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2-Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2-Hydroxypropyl]acetamide
CID 46891887
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiophen-3-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10368645
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(5-isopropylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941360
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(5-isopropylthiophen-3-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941431
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-isopropylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52948732
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(4-ethynylthiophen-2-yl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 52949992
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(4-ethylthiophen-2-yl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 52949993
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiophen-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862159
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-neopentylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941475
N-((2S,3R)-4-(1-(4-tert-butylthiophen-2-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52942712
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]azanium
CID 72200098
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(thiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52947441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (CID 56649320) is tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]([C@@H](O)CNCc1cccs1)C(F)(F)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is IKZSGYDKUDQDCM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26F2N2O3S/c1-19(2,3)27-18(26)24-17(20(21,22)14-8-5-4-6-9-14)16(25)13-23-12-15-10-7-11-28-15/h4-11,16-17,23,25H,12-13H2,1-3H3,(H,24,26)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 412.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 56649320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).