ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate

C23H26N4O5 — CID 23760440

IUPACethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C23H26N4O5/c1-4-32-23(29)18(12-16-8-6-5-7-9-16)24-22(28)15-27-14-19(25-26-27)17-10-11-20(30-2)21(13-17)31-3/h5-11,13-14,18H,4,12,15H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyKMBAREGUMFFLLN-SFHVURJKSA-N
MW438.48 g/mol
LogP2.25
Rot. Bonds10

About ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 23760440) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID23760440
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nameethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C23H26N4O5/c1-4-32-23(29)18(12-16-8-6-5-7-9-16)24-22(28)15-27-14-19(25-26-27)17-10-11-20(30-2)21(13-17)31-3/h5-11,13-14,18H,4,12,15H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyKMBAREGUMFFLLN-SFHVURJKSA-N
XLogP2.25
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
ethyl (2S)-3-phenyl-2-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94660700
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873
2-[[2-[4-(4-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175218185
2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175217045
N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
CID 155924653
2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 155925686
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220952
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate (CID 23760440) is ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1.
What is the InChIKey of ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is KMBAREGUMFFLLN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-4-32-23(29)18(12-16-8-6-5-7-9-16)24-22(28)15-27-14-19(25-26-27)17-10-11-20(30-2)21(13-17)31-3/h5-11,13-14,18H,4,12,15H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 438.48 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23760440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).