tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate

C22H27F3N2O3 — CID 142662262

IUPACtert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(F)c1
InChIInChI=1S/C22H27F3N2O3/c1-22(2,3)30-21(29)27-19(10-15-8-17(24)11-18(25)9-15)20(28)13-26-12-14-5-4-6-16(23)7-14/h4-9,11,19-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyCQGYIGQYFNGEFE-VQTJNVASSA-N
MW424.46 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142662262) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
PubChem CID142662262
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(F)c1
InChIInChI=1S/C22H27F3N2O3/c1-22(2,3)30-21(29)27-19(10-15-8-17(24)11-18(25)9-15)20(28)13-26-12-14-5-4-6-16(23)7-14/h4-9,11,19-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyCQGYIGQYFNGEFE-VQTJNVASSA-N
XLogP3.69
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
CID 68958578
tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 58802804
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
CID 21087183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate (CID 142662262) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is CQGYIGQYFNGEFE-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-22(2,3)30-21(29)27-19(10-15-8-17(24)11-18(25)9-15)20(28)13-26-12-14-5-4-6-16(23)7-14/h4-9,11,19-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142662262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).