ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate

C23H34N2O8S — CID 70459407

IUPACethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(OC)c(OC)c1)N[C@@H](C)C(=O)N1CCSCC1(C)OC(=O)O
InChIInChI=1S/C23H34N2O8S/c1-6-32-21(27)17(9-7-16-8-10-18(30-4)19(13-16)31-5)24-15(2)20(26)25-11-12-34-14-23(25,3)33-22(28)29/h8,10,13,15,17,24H,6-7,9,11-12,14H2,1-5H3,(H,28,29)/t15-,17?,23?/m0/s1
InChIKeyQJTCBTIYNUWWLE-POFQCLBPSA-N
MW498.60 g/mol
LogP2.53
Rot. Bonds11

About ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate

ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate (PubChem CID 70459407) has the molecular formula C23H34N2O8S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate
PubChem CID70459407
Molecular FormulaC23H34N2O8S
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Nameethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(OC)c(OC)c1)N[C@@H](C)C(=O)N1CCSCC1(C)OC(=O)O
InChIInChI=1S/C23H34N2O8S/c1-6-32-21(27)17(9-7-16-8-10-18(30-4)19(13-16)31-5)24-15(2)20(26)25-11-12-34-14-23(25,3)33-22(28)29/h8,10,13,15,17,24H,6-7,9,11-12,14H2,1-5H3,(H,28,29)/t15-,17?,23?/m0/s1
InChIKeyQJTCBTIYNUWWLE-POFQCLBPSA-N
XLogP2.53
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate?
The IUPAC name of ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate (CID 70459407) is ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate is CCOC(=O)C(CCc1ccc(OC)c(OC)c1)N[C@@H](C)C(=O)N1CCSCC1(C)OC(=O)O.
What is the InChIKey of ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate?
The InChIKey is QJTCBTIYNUWWLE-POFQCLBPSA-N. The full InChI is InChI=1S/C23H34N2O8S/c1-6-32-21(27)17(9-7-16-8-10-18(30-4)19(13-16)31-5)24-15(2)20(26)25-11-12-34-14-23(25,3)33-22(28)29/h8,10,13,15,17,24H,6-7,9,11-12,14H2,1-5H3,(H,28,29)/t15-,17?,23?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate?
ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate has a molecular weight of 498.60 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 70459407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).