2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C23H31F2N3O2 — CID 151933691

IUPAC2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H31F2N3O2/c1-15(2)13-28-23(30)21(11-16-6-4-3-5-7-16)27-14-22(29)20(26)10-17-8-18(24)12-19(25)9-17/h3-9,12,15,20-22,27,29H,10-11,13-14,26H2,1-2H3,(H,28,30)/t20-,21?,22+/m0/s1
InChIKeySZIINEUOCPEDBG-JAFNVKOHSA-N
MW419.52 g/mol
LogP2.17
Rot. Bonds11

About 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 151933691) has the molecular formula C23H31F2N3O2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID151933691
Molecular FormulaC23H31F2N3O2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H31F2N3O2/c1-15(2)13-28-23(30)21(11-16-6-4-3-5-7-16)27-14-22(29)20(26)10-17-8-18(24)12-19(25)9-17/h3-9,12,15,20-22,27,29H,10-11,13-14,26H2,1-2H3,(H,28,30)/t20-,21?,22+/m0/s1
InChIKeySZIINEUOCPEDBG-JAFNVKOHSA-N
XLogP2.17
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
CID 90996076
(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 68611708
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
CID 69361052
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
CID 69440048
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R)-1-phenylpropyl]amino]butan-2-ol
CID 68608905
(4S,5S)-5-amino-4-hydroxy-N-(2-methylpropyl)-6-phenylhexanamide
CID 68900392
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-cyclohexylpropanamide
CID 69359753
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 28540557

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 151933691) is 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is SZIINEUOCPEDBG-JAFNVKOHSA-N. The full InChI is InChI=1S/C23H31F2N3O2/c1-15(2)13-28-23(30)21(11-16-6-4-3-5-7-16)27-14-22(29)20(26)10-17-8-18(24)12-19(25)9-17/h3-9,12,15,20-22,27,29H,10-11,13-14,26H2,1-2H3,(H,28,30)/t20-,21?,22+/m0/s1.
What are the key properties of 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 419.52 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 151933691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).