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

C22H29F2N3O2 — CID 68611708

IUPAC(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
SMILESCC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C22H29F2N3O2/c1-14(2)12-27-22(29)21(16-6-4-3-5-7-16)26-13-20(28)19(25)10-15-8-17(23)11-18(24)9-15/h3-9,11,14,19-21,26,28H,10,12-13,25H2,1-2H3,(H,27,29)/t19-,20+,21-/m0/s1
InChIKeyCDSNYVGGIPKIBL-HBMCJLEFSA-N
MW405.49 g/mol
LogP2.30
Rot. Bonds10

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

(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide (PubChem CID 68611708) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
PubChem CID68611708
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
SMILESCC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C22H29F2N3O2/c1-14(2)12-27-22(29)21(16-6-4-3-5-7-16)26-13-20(28)19(25)10-15-8-17(23)11-18(24)9-15/h3-9,11,14,19-21,26,28H,10,12-13,25H2,1-2H3,(H,27,29)/t19-,20+,21-/m0/s1
InChIKeyCDSNYVGGIPKIBL-HBMCJLEFSA-N
XLogP2.30
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 151933691
(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
CID 90996076
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R)-1-phenylpropyl]amino]butan-2-ol
CID 68608905
(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
CID 69361052
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
(4S,5S)-5-amino-4-hydroxy-N-(2-methylpropyl)-6-phenylhexanamide
CID 68900392
[(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
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide (CID 68611708) is (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide is CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The InChIKey is CDSNYVGGIPKIBL-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-14(2)12-27-22(29)21(16-6-4-3-5-7-16)26-13-20(28)19(25)10-15-8-17(23)11-18(24)9-15/h3-9,11,14,19-21,26,28H,10,12-13,25H2,1-2H3,(H,27,29)/t19-,20+,21-/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide has a molecular weight of 405.49 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide is sourced from PubChem (CID 68611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).