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

C23H27N5O6 — CID 23855134

IUPAC3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(OC)c(O)c1
InChIInChI=1S/C23H27N5O6/c1-4-34-21(32)13-28-23(25-26-27-28)22(16-8-9-19(33-3)18(29)11-16)24-17(12-20(30)31)15-7-5-6-14(2)10-15/h5-11,17,22,24,29H,4,12-13H2,1-3H3,(H,30,31)
InChIKeyHQFZHIYURAAETE-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.15
Rot. Bonds11

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

3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23855134) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23855134
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(OC)c(O)c1
InChIInChI=1S/C23H27N5O6/c1-4-34-21(32)13-28-23(25-26-27-28)22(16-8-9-19(33-3)18(29)11-16)24-17(12-20(30)31)15-7-5-6-14(2)10-15/h5-11,17,22,24,29H,4,12-13H2,1-3H3,(H,30,31)
InChIKeyHQFZHIYURAAETE-UHFFFAOYSA-N
XLogP2.15
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23855134) is 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid is CCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(OC)c(O)c1.
What is the InChIKey of 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is HQFZHIYURAAETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-4-34-21(32)13-28-23(25-26-27-28)22(16-8-9-19(33-3)18(29)11-16)24-17(12-20(30)31)15-7-5-6-14(2)10-15/h5-11,17,22,24,29H,4,12-13H2,1-3H3,(H,30,31).
What are the key properties of 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 469.50 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23855134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).