ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate

C20H25NO5S — CID 6976853

IUPACethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](Sc1ccccc1N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H25NO5S/c1-5-26-19(22)12-18(27-17-9-7-6-8-14(17)21)13-10-15(23-2)20(25-4)16(11-13)24-3/h6-11,18H,5,12,21H2,1-4H3/t18-/m0/s1
InChIKeyWUYBYEYBTLBQPZ-SFHVURJKSA-N
MW391.49 g/mol
LogP4.08
Rot. Bonds9

About ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate

ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 6976853) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID6976853
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nameethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](Sc1ccccc1N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H25NO5S/c1-5-26-19(22)12-18(27-17-9-7-6-8-14(17)21)13-10-15(23-2)20(25-4)16(11-13)24-3/h6-11,18H,5,12,21H2,1-4H3/t18-/m0/s1
InChIKeyWUYBYEYBTLBQPZ-SFHVURJKSA-N
XLogP4.08
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
ethyl (3S)-3-amino-3-(3,4-dimethoxy-5-phenylphenyl)propanoate
CID 140935545
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
CID 11395726
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 177219164
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate (CID 6976853) is ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate is CCOC(=O)C[C@H](Sc1ccccc1N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is WUYBYEYBTLBQPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-5-26-19(22)12-18(27-17-9-7-6-8-14(17)21)13-10-15(23-2)20(25-4)16(11-13)24-3/h6-11,18H,5,12,21H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate?
ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 391.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 6976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).