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

C22H29NO4S — CID 6591054

IUPAC(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO4S/c1-22(2,17-6-4-3-5-7-17)18-8-10-21(11-9-18)27-15-20(24)14-23-19-12-13-28(25,26)16-19/h3-11,19-20,23-24H,12-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyJWZSDEGUKINEGK-VQTJNVASSA-N
MW403.54 g/mol
LogP2.53
Rot. Bonds8

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

(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (PubChem CID 6591054) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
PubChem CID6591054
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO4S/c1-22(2,17-6-4-3-5-7-17)18-8-10-21(11-9-18)27-15-20(24)14-23-19-12-13-28(25,26)16-19/h3-11,19-20,23-24H,12-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyJWZSDEGUKINEGK-VQTJNVASSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 41324154
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
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
4-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]amino]-N-methylcyclohexane-1-carboxamide
CID 166238845
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 98326732
1-(4-tert-butylphenoxy)-3-[(1-tert-butylpiperidin-4-yl)amino]propan-2-ol
CID 166238807
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093688

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (CID 6591054) is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The InChIKey is JWZSDEGUKINEGK-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-22(2,17-6-4-3-5-7-17)18-8-10-21(11-9-18)27-15-20(24)14-23-19-12-13-28(25,26)16-19/h3-11,19-20,23-24H,12-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol has a molecular weight of 403.54 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 6591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).