ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate

C22H26N6O3 — CID 123897494

IUPACethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)NC(Cc1ccc(-c2cccc(C)c2)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C22H26N6O3/c1-4-31-21(30)15(3)23-19(20(29)24-22-25-27-28-26-22)13-16-8-10-17(11-9-16)18-7-5-6-14(2)12-18/h5-12,15,19,23H,4,13H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyCIGQGHUNXWFLMC-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.27
Rot. Bonds9

About ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate

ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate (PubChem CID 123897494) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
PubChem CID123897494
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nameethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)NC(Cc1ccc(-c2cccc(C)c2)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C22H26N6O3/c1-4-31-21(30)15(3)23-19(20(29)24-22-25-27-28-26-22)13-16-8-10-17(11-9-16)18-7-5-6-14(2)12-18/h5-12,15,19,23H,4,13H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyCIGQGHUNXWFLMC-UHFFFAOYSA-N
XLogP2.27
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
CID 53238909
ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
CID 67154131
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 68757298
ethyl (2S)-2-[[(2S)-1-[(N-amino-N-methylcarbamohydrazonoyl)amino]-3-[4-(3-chlorophenyl)phenyl]-1-oxopropan-2-yl]amino]propanoate
CID 137037668
ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylamino]-1-oxopropan-2-yl]amino]propanoate
CID 142800139
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate
CID 58280554
N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
CID 11656698
tert-butyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 68749625
tert-butyl (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 58280538
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate (CID 123897494) is ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate is CCOC(=O)C(C)NC(Cc1ccc(-c2cccc(C)c2)cc1)C(=O)Nc1nn[nH]n1.
What is the InChIKey of ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The InChIKey is CIGQGHUNXWFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-31-21(30)15(3)23-19(20(29)24-22-25-27-28-26-22)13-16-8-10-17(11-9-16)18-7-5-6-14(2)12-18/h5-12,15,19,23H,4,13H2,1-3H3,(H2,24,25,26,27,28,29).
What are the key properties of ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate has a molecular weight of 422.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate is sourced from PubChem (CID 123897494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).