(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol

C24H32F2N2O2 — CID 59599357

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCO2
InChIInChI=1S/C24H32F2N2O2/c1-24(2,3)13-15-4-5-23-19(10-15)21(6-7-30-23)28-14-22(29)20(27)11-16-8-17(25)12-18(26)9-16/h4-5,8-10,12,20-22,28-29H,6-7,11,13-14,27H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyYQWFUAYBNINPDD-FDFHNCONSA-N
MW418.53 g/mol
LogP3.90
Rot. Bonds7

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol (PubChem CID 59599357) has the molecular formula C24H32F2N2O2 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
PubChem CID59599357
Molecular FormulaC24H32F2N2O2
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCO2
InChIInChI=1S/C24H32F2N2O2/c1-24(2,3)13-15-4-5-23-19(10-15)21(6-7-30-23)28-14-22(29)20(27)11-16-8-17(25)12-18(26)9-16/h4-5,8-10,12,20-22,28-29H,6-7,11,13-14,27H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyYQWFUAYBNINPDD-FDFHNCONSA-N
XLogP3.90
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol with MolForge

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Related Compounds

(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
CID 58909469
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-ol
CID 59365392
4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
CID 59599159
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide
CID 160724315
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
CID 159365247
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 142874225
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 143107731

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol (CID 59599357) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol is CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCO2.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol?
The InChIKey is YQWFUAYBNINPDD-FDFHNCONSA-N. The full InChI is InChI=1S/C24H32F2N2O2/c1-24(2,3)13-15-4-5-23-19(10-15)21(6-7-30-23)28-14-22(29)20(27)11-16-8-17(25)12-18(26)9-16/h4-5,8-10,12,20-22,28-29H,6-7,11,13-14,27H2,1-3H3/t20-,21-,22+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol has a molecular weight of 418.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).