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

C24H32F2N2O5 — CID 142662289

IUPACtert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
SMILESCOc1cc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C24H32F2N2O5/c1-24(2,3)33-23(30)28-21(10-15-6-17(25)11-18(26)7-15)22(29)14-27-13-16-8-19(31-4)12-20(9-16)32-5/h6-9,11-12,21-22,27,29H,10,13-14H2,1-5H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyQJWVXCXWQHKQLF-FCHUYYIVSA-N
MW466.53 g/mol
LogP3.57
Rot. Bonds10

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

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142662289) has the molecular formula C24H32F2N2O5 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
PubChem CID142662289
Molecular FormulaC24H32F2N2O5
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
SMILESCOc1cc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C24H32F2N2O5/c1-24(2,3)33-23(30)28-21(10-15-6-17(25)11-18(26)7-15)22(29)14-27-13-16-8-19(31-4)12-20(9-16)32-5/h6-9,11-12,21-22,27,29H,10,13-14H2,1-5H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyQJWVXCXWQHKQLF-FCHUYYIVSA-N
XLogP3.57
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
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
CID 67565780
CID 67565780
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
CID 157137598
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate (CID 142662289) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate is COc1cc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc(OC)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is QJWVXCXWQHKQLF-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H32F2N2O5/c1-24(2,3)33-23(30)28-21(10-15-6-17(25)11-18(26)7-15)22(29)14-27-13-16-8-19(31-4)12-20(9-16)32-5/h6-9,11-12,21-22,27,29H,10,13-14H2,1-5H3,(H,28,30)/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 466.53 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142662289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).