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

C24H33F2N3O3 — CID 90996076

IUPAC(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
SMILESCC(C)CNC(=O)[C@H](COCc1ccccc1)NC[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H33F2N3O3/c1-16(2)12-29-24(31)22(15-32-14-17-6-4-3-5-7-17)28-13-23(30)21(27)10-18-8-19(25)11-20(26)9-18/h3-9,11,16,21-23,28,30H,10,12-15,27H2,1-2H3,(H,29,31)/t21-,22-,23-/m0/s1
InChIKeyATCNRKZUSUGZCJ-VABKMULXSA-N
MW449.54 g/mol
LogP2.14
Rot. Bonds13

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

(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide (PubChem CID 90996076) has the molecular formula C24H33F2N3O3 and a molecular weight of 449.54 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
PubChem CID90996076
Molecular FormulaC24H33F2N3O3
Molecular Weight449.54 g/mol
Exact Mass449.25
IUPAC Name(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
SMILESCC(C)CNC(=O)[C@H](COCc1ccccc1)NC[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H33F2N3O3/c1-16(2)12-29-24(31)22(15-32-14-17-6-4-3-5-7-17)28-13-23(30)21(27)10-18-8-19(25)11-20(26)9-18/h3-9,11,16,21-23,28,30H,10,12-15,27H2,1-2H3,(H,29,31)/t21-,22-,23-/m0/s1
InChIKeyATCNRKZUSUGZCJ-VABKMULXSA-N
XLogP2.14
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 151933691
(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 68611708
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452362
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
(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
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide (CID 90996076) is (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide is CC(C)CNC(=O)[C@H](COCc1ccccc1)NC[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide?
The InChIKey is ATCNRKZUSUGZCJ-VABKMULXSA-N. The full InChI is InChI=1S/C24H33F2N3O3/c1-16(2)12-29-24(31)22(15-32-14-17-6-4-3-5-7-17)28-13-23(30)21(27)10-18-8-19(25)11-20(26)9-18/h3-9,11,16,21-23,28,30H,10,12-15,27H2,1-2H3,(H,29,31)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide?
(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide has a molecular weight of 449.54 g/mol, XLogP of 2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide is sourced from PubChem (CID 90996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).