ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate

C22H23ClN4O5 — CID 14179278

IUPACethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C2=NNC(=O)NC2)cc1Cl
InChIInChI=1S/C22H23ClN4O5/c1-2-31-21(29)17(10-14-6-4-3-5-7-14)25-20(28)13-32-19-9-8-15(11-16(19)23)18-12-24-22(30)27-26-18/h3-9,11,17H,2,10,12-13H2,1H3,(H,25,28)(H2,24,27,30)/t17-/m0/s1
InChIKeyOMPCPPFOYILYLN-KRWDZBQOSA-N
MW458.90 g/mol
LogP2.03
Rot. Bonds9

About ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate (PubChem CID 14179278) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
PubChem CID14179278
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Nameethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C2=NNC(=O)NC2)cc1Cl
InChIInChI=1S/C22H23ClN4O5/c1-2-31-21(29)17(10-14-6-4-3-5-7-14)25-20(28)13-32-19-9-8-15(11-16(19)23)18-12-24-22(30)27-26-18/h3-9,11,17H,2,10,12-13H2,1H3,(H,25,28)(H2,24,27,30)/t17-/m0/s1
InChIKeyOMPCPPFOYILYLN-KRWDZBQOSA-N
XLogP2.03
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877668
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 6961899
2-(2-chloro-4-phenylphenoxy)-N-(1-pyridin-4-ylethyl)acetamide
CID 24639231
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
N-(2-aminoethyl)-2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
CID 15016355
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
2-(4-bromo-2-chlorophenoxy)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43917017

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate (CID 14179278) is ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C2=NNC(=O)NC2)cc1Cl.
What is the InChIKey of ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The InChIKey is OMPCPPFOYILYLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-2-31-21(29)17(10-14-6-4-3-5-7-14)25-20(28)13-32-19-9-8-15(11-16(19)23)18-12-24-22(30)27-26-18/h3-9,11,17H,2,10,12-13H2,1H3,(H,25,28)(H2,24,27,30)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate has a molecular weight of 458.90 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[2-chloro-4-(3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenoxy]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).