(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol

C17H29NO4S — CID 164906444

IUPAC(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCC(C)CC(C)(C)NC[C@@H](O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H29NO4S/c1-13(2)10-17(3,4)18-11-14(19)12-22-15-6-8-16(9-7-15)23(5,20)21/h6-9,13-14,18-19H,10-12H2,1-5H3/t14-/m1/s1
InChIKeyBEUMYIBGLVGBCG-CQSZACIVSA-N
MW343.49 g/mol
LogP2.24
Rot. Bonds9

About (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol

(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol (PubChem CID 164906444) has the molecular formula C17H29NO4S and a molecular weight of 343.49 g/mol. Its IUPAC name is (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
PubChem CID164906444
Molecular FormulaC17H29NO4S
Molecular Weight343.49 g/mol
Exact Mass343.18
IUPAC Name(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCC(C)CC(C)(C)NC[C@@H](O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H29NO4S/c1-13(2)10-17(3,4)18-11-14(19)12-22-15-6-8-16(9-7-15)23(5,20)21/h6-9,13-14,18-19H,10-12H2,1-5H3/t14-/m1/s1
InChIKeyBEUMYIBGLVGBCG-CQSZACIVSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
CID 140847451
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide
CID 54048901
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906220
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol (CID 164906444) is (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol is CC(C)CC(C)(C)NC[C@@H](O)COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is BEUMYIBGLVGBCG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29NO4S/c1-13(2)10-17(3,4)18-11-14(19)12-22-15-6-8-16(9-7-15)23(5,20)21/h6-9,13-14,18-19H,10-12H2,1-5H3/t14-/m1/s1.
What are the key properties of (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol?
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 343.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 164906444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).