(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol

C24H32ClNO4S — CID 39834866

IUPAC(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H32ClNO4S/c1-24(2,3)19-6-4-18(5-7-19)14-26(21-12-13-31(28,29)17-21)15-22(27)16-30-23-10-8-20(25)9-11-23/h4-11,21-22,27H,12-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyBCMYMRLPZJCJOQ-YADHBBJMSA-N
MW466.04 g/mol
LogP4.07
Rot. Bonds8

About (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol

(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 39834866) has the molecular formula C24H32ClNO4S and a molecular weight of 466.04 g/mol. Its IUPAC name is (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID39834866
Molecular FormulaC24H32ClNO4S
Molecular Weight466.04 g/mol
Exact Mass465.17
IUPAC Name(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H32ClNO4S/c1-24(2,3)19-6-4-18(5-7-19)14-26(21-12-13-31(28,29)17-21)15-22(27)16-30-23-10-8-20(25)9-11-23/h4-11,21-22,27H,12-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyBCMYMRLPZJCJOQ-YADHBBJMSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.04
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124764964
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765100
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 112792192
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol (CID 39834866) is (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol is CC(C)(C)c1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is BCMYMRLPZJCJOQ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H32ClNO4S/c1-24(2,3)19-6-4-18(5-7-19)14-26(21-12-13-31(28,29)17-21)15-22(27)16-30-23-10-8-20(25)9-11-23/h4-11,21-22,27H,12-17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 466.04 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 39834866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).