ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate

C20H31NO4S — CID 58712950

IUPACethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S[C@H](C)CNC(=O)CC(C)(C)C)cc1C
InChIInChI=1S/C20H31NO4S/c1-7-24-19(23)13-25-17-9-8-16(10-14(17)2)26-15(3)12-21-18(22)11-20(4,5)6/h8-10,15H,7,11-13H2,1-6H3,(H,21,22)/t15-/m1/s1
InChIKeyLMCSFTXNVNEEIM-OAHLLOKOSA-N
MW381.54 g/mol
LogP3.97
Rot. Bonds9

About ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 58712950) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate
PubChem CID58712950
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nameethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S[C@H](C)CNC(=O)CC(C)(C)C)cc1C
InChIInChI=1S/C20H31NO4S/c1-7-24-19(23)13-25-17-9-8-16(10-14(17)2)26-15(3)12-21-18(22)11-20(4,5)6/h8-10,15H,7,11-13H2,1-6H3,(H,21,22)/t15-/m1/s1
InChIKeyLMCSFTXNVNEEIM-OAHLLOKOSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate 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

CID 89085606
CID 89085606
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3,3-dimethylbutanamide
CID 108571573
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474
tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 68743602
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate (CID 58712950) is ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(S[C@H](C)CNC(=O)CC(C)(C)C)cc1C.
What is the InChIKey of ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is LMCSFTXNVNEEIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-7-24-19(23)13-25-17-9-8-16(10-14(17)2)26-15(3)12-21-18(22)11-20(4,5)6/h8-10,15H,7,11-13H2,1-6H3,(H,21,22)/t15-/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 381.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 58712950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).