tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid

C26H34F2N2O3 — CID 69420935

IUPACtert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C26H34F2N2O3/c1-5-17-7-6-8-19(11-17)26(9-10-26)29-16-23(31)22(30(24(32)33)25(2,3)4)14-18-12-20(27)15-21(28)13-18/h6-8,11-13,15,22-23,29,31H,5,9-10,14,16H2,1-4H3,(H,32,33)/t22-,23+/m0/s1
InChIKeyHBYDTIYXTHWBHZ-XZOQPEGZSA-N
MW460.57 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69420935) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
PubChem CID69420935
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Nametert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C26H34F2N2O3/c1-5-17-7-6-8-19(11-17)26(9-10-26)29-16-23(31)22(30(24(32)33)25(2,3)4)14-18-12-20(27)15-21(28)13-18/h6-8,11-13,15,22-23,29,31H,5,9-10,14,16H2,1-4H3,(H,32,33)/t22-,23+/m0/s1
InChIKeyHBYDTIYXTHWBHZ-XZOQPEGZSA-N
XLogP4.86
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361886
tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid
CID 69421731
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 69360361
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide
CID 157146687
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
CID 69422913

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid (CID 69420935) is tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid is CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is HBYDTIYXTHWBHZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-5-17-7-6-8-19(11-17)26(9-10-26)29-16-23(31)22(30(24(32)33)25(2,3)4)14-18-12-20(27)15-21(28)13-18/h6-8,11-13,15,22-23,29,31H,5,9-10,14,16H2,1-4H3,(H,32,33)/t22-,23+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 460.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69420935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).