3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid

C24H28N6O5 — CID 23761060

IUPAC3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H28N6O5/c1-4-35-22(34)14-30-24(27-28-29-30)23(17-8-10-19(11-9-17)25-16(3)31)26-20(13-21(32)33)18-7-5-6-15(2)12-18/h5-12,20,23,26H,4,13-14H2,1-3H3,(H,25,31)(H,32,33)
InChIKeyNSYDQCPSEOBOEG-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.40
Rot. Bonds11

About 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23761060) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23761060
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H28N6O5/c1-4-35-22(34)14-30-24(27-28-29-30)23(17-8-10-19(11-9-17)25-16(3)31)26-20(13-21(32)33)18-7-5-6-15(2)12-18/h5-12,20,23,26H,4,13-14H2,1-3H3,(H,25,31)(H,32,33)
InChIKeyNSYDQCPSEOBOEG-UHFFFAOYSA-N
XLogP2.40
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid with MolForge

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Related Compounds

3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23793046
3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855134
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993521
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate
CID 671469
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23761060) is 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid is CCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is NSYDQCPSEOBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-4-35-22(34)14-30-24(27-28-29-30)23(17-8-10-19(11-9-17)25-16(3)31)26-20(13-21(32)33)18-7-5-6-15(2)12-18/h5-12,20,23,26H,4,13-14H2,1-3H3,(H,25,31)(H,32,33).
What are the key properties of 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 480.53 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23761060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).