tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate

C23H28F2N2O5 — CID 67767698

IUPACtert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)[C@H](O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28F2N2O5/c1-22(2,3)32-21(31)27-18(13-15-9-11-17(28)12-10-15)19(29)23(24,25)20(30)26-14-16-7-5-4-6-8-16/h4-12,18-19,28-29H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t18?,19-/m0/s1
InChIKeyHTZFXALBVRKJMM-GGYWPGCISA-N
MW450.48 g/mol
LogP3.14
Rot. Bonds8

About tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate

tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate (PubChem CID 67767698) has the molecular formula C23H28F2N2O5 and a molecular weight of 450.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
PubChem CID67767698
Molecular FormulaC23H28F2N2O5
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)[C@H](O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28F2N2O5/c1-22(2,3)32-21(31)27-18(13-15-9-11-17(28)12-10-15)19(29)23(24,25)20(30)26-14-16-7-5-4-6-8-16/h4-12,18-19,28-29H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t18?,19-/m0/s1
InChIKeyHTZFXALBVRKJMM-GGYWPGCISA-N
XLogP3.14
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
CID 139926193
tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67913240
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
CID 67669768
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate (CID 67767698) is tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)[C@H](O)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate?
The InChIKey is HTZFXALBVRKJMM-GGYWPGCISA-N. The full InChI is InChI=1S/C23H28F2N2O5/c1-22(2,3)32-21(31)27-18(13-15-9-11-17(28)12-10-15)19(29)23(24,25)20(30)26-14-16-7-5-4-6-8-16/h4-12,18-19,28-29H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate has a molecular weight of 450.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 67767698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).