ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate

C21H30N2O7 — CID 59897166

IUPACethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate
SMILESCCOC(=O)COc1ccc(C[C@H](NC(C)=O)C(=O)N(C)CC)cc1C(=O)OCC
InChIInChI=1S/C21H30N2O7/c1-6-23(5)20(26)17(22-14(4)24)12-15-9-10-18(30-13-19(25)28-7-2)16(11-15)21(27)29-8-3/h9-11,17H,6-8,12-13H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyWQZCZNPNSIQTQZ-KRWDZBQOSA-N
MW422.48 g/mol
LogP1.33
Rot. Bonds11

About ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate

ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate (PubChem CID 59897166) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate
PubChem CID59897166
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Nameethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate
SMILESCCOC(=O)COc1ccc(C[C@H](NC(C)=O)C(=O)N(C)CC)cc1C(=O)OCC
InChIInChI=1S/C21H30N2O7/c1-6-23(5)20(26)17(22-14(4)24)12-15-9-10-18(30-13-19(25)28-7-2)16(11-15)21(27)29-8-3/h9-11,17H,6-8,12-13H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyWQZCZNPNSIQTQZ-KRWDZBQOSA-N
XLogP1.33
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 22951667
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine
CID 159328780
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
2-[4-(2-aminopropyl)-2-fluorophenoxy]-N-ethyl-N-methylacetamide
CID 107693152
ethyl 2-[4-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]acetate;hydrochloride
CID 170891770
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate?
The IUPAC name of ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate (CID 59897166) is ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate.
What is the SMILES notation for ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate?
The canonical SMILES for ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate is CCOC(=O)COc1ccc(C[C@H](NC(C)=O)C(=O)N(C)CC)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate?
The InChIKey is WQZCZNPNSIQTQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-6-23(5)20(26)17(22-14(4)24)12-15-9-10-18(30-13-19(25)28-7-2)16(11-15)21(27)29-8-3/h9-11,17H,6-8,12-13H2,1-5H3,(H,22,24)/t17-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate?
ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate has a molecular weight of 422.48 g/mol, XLogP of 1.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 59897166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).