(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

C21H35NO4S — CID 41324154

IUPAC(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H35NO4S/c1-20(2,3)15-21(4,5)16-6-8-19(9-7-16)26-13-18(23)12-22-17-10-11-27(24,25)14-17/h6-9,17-18,22-23H,10-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyMXUCZKPBVIAOEB-ROUUACIJSA-N
MW397.58 g/mol
LogP2.92
Rot. Bonds8

About (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (PubChem CID 41324154) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
PubChem CID41324154
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H35NO4S/c1-20(2,3)15-21(4,5)16-6-8-19(9-7-16)26-13-18(23)12-22-17-10-11-27(24,25)14-17/h6-9,17-18,22-23H,10-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyMXUCZKPBVIAOEB-ROUUACIJSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 6591054
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
CID 60633976
1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63924316
4-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]amino]-N-methylcyclohexane-1-carboxamide
CID 166238845
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(4-tert-butylphenoxy)-3-[(1-tert-butylpiperidin-4-yl)amino]propan-2-ol
CID 166238807
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 124768306
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
1-(cyclopentylamino)-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766012

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (CID 41324154) is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The InChIKey is MXUCZKPBVIAOEB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-20(2,3)15-21(4,5)16-6-8-19(9-7-16)26-13-18(23)12-22-17-10-11-27(24,25)14-17/h6-9,17-18,22-23H,10-15H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol has a molecular weight of 397.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 41324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).