(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide

C24H33F2N3O3S — CID 57487506

IUPAC(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](N)CCS(C)=O)c1
InChIInChI=1S/C24H33F2N3O3S/c1-3-16-5-4-6-17(9-16)14-28-15-23(30)22(12-18-10-19(25)13-20(26)11-18)29-24(31)21(27)7-8-33(2)32/h4-6,9-11,13,21-23,28,30H,3,7-8,12,14-15,27H2,1-2H3,(H,29,31)/t21-,22+,23+,33?/m1/s1
InChIKeyFIYRWOQGEUPKMB-FUQJJRHWSA-N
MW481.61 g/mol
LogP1.80
Rot. Bonds13

About (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide

(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide (PubChem CID 57487506) has the molecular formula C24H33F2N3O3S and a molecular weight of 481.61 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
PubChem CID57487506
Molecular FormulaC24H33F2N3O3S
Molecular Weight481.61 g/mol
Exact Mass481.22
IUPAC Name(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](N)CCS(C)=O)c1
InChIInChI=1S/C24H33F2N3O3S/c1-3-16-5-4-6-17(9-16)14-28-15-23(30)22(12-18-10-19(25)13-20(26)11-18)29-24(31)21(27)7-8-33(2)32/h4-6,9-11,13,21-23,28,30H,3,7-8,12,14-15,27H2,1-2H3,(H,29,31)/t21-,22+,23+,33?/m1/s1
InChIKeyFIYRWOQGEUPKMB-FUQJJRHWSA-N
XLogP1.80
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
CID 142191655
benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate
CID 10122806
methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
CID 58966635
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide (CID 57487506) is (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](N)CCS(C)=O)c1.
What is the InChIKey of (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide?
The InChIKey is FIYRWOQGEUPKMB-FUQJJRHWSA-N. The full InChI is InChI=1S/C24H33F2N3O3S/c1-3-16-5-4-6-17(9-16)14-28-15-23(30)22(12-18-10-19(25)13-20(26)11-18)29-24(31)21(27)7-8-33(2)32/h4-6,9-11,13,21-23,28,30H,3,7-8,12,14-15,27H2,1-2H3,(H,29,31)/t21-,22+,23+,33?/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide?
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide has a molecular weight of 481.61 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide is sourced from PubChem (CID 57487506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).