(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide

C23H35F3N2O5 — CID 159920814

IUPAC(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](N)COC(C)(C)C)C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C23H35F3N2O5/c1-13(2)16(20(30)23(24,25)26)11-18(29)19(14-7-9-15(32-6)10-8-14)28-21(31)17(27)12-33-22(3,4)5/h7-10,13,16-17,19-20,30H,11-12,27H2,1-6H3,(H,28,31)/t16-,17-,19-,20-/m0/s1
InChIKeyNYJHPGRVRZIYDX-ZULIPRJHSA-N
MW476.54 g/mol
LogP3.15
Rot. Bonds11

About (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide (PubChem CID 159920814) has the molecular formula C23H35F3N2O5 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
PubChem CID159920814
Molecular FormulaC23H35F3N2O5
Molecular Weight476.54 g/mol
Exact Mass476.25
IUPAC Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](N)COC(C)(C)C)C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C23H35F3N2O5/c1-13(2)16(20(30)23(24,25)26)11-18(29)19(14-7-9-15(32-6)10-8-14)28-21(31)17(27)12-33-22(3,4)5/h7-10,13,16-17,19-20,30H,11-12,27H2,1-6H3,(H,28,31)/t16-,17-,19-,20-/m0/s1
InChIKeyNYJHPGRVRZIYDX-ZULIPRJHSA-N
XLogP3.15
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide with MolForge

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Related Compounds

(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
CID 161471334
(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 159230721
(2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide
CID 157213515
2-amino-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]propanamide
CID 137366051
5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 137365919
2-amino-2-(4-methoxyphenyl)-N-[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]acetamide
CID 145361290
(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
CID 159565340
(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 122689623
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?
The IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide (CID 159920814) is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide is COc1ccc([C@H](NC(=O)[C@@H](N)COC(C)(C)C)C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?
The InChIKey is NYJHPGRVRZIYDX-ZULIPRJHSA-N. The full InChI is InChI=1S/C23H35F3N2O5/c1-13(2)16(20(30)23(24,25)26)11-18(29)19(14-7-9-15(32-6)10-8-14)28-21(31)17(27)12-33-22(3,4)5/h7-10,13,16-17,19-20,30H,11-12,27H2,1-6H3,(H,28,31)/t16-,17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide has a molecular weight of 476.54 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide is sourced from PubChem (CID 159920814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).