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

C22H25N5O4 — CID 23793046

IUPAC3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(C)cc1
InChIInChI=1S/C22H25N5O4/c1-14-7-9-16(10-8-14)21(22-24-25-26-27(22)13-20(30)31-3)23-18(12-19(28)29)17-6-4-5-15(2)11-17/h4-11,18,21,23H,12-13H2,1-3H3,(H,28,29)
InChIKeyYPHOVKBDMLYFOK-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.36
Rot. Bonds9

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

3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23793046) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23793046
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(C)cc1
InChIInChI=1S/C22H25N5O4/c1-14-7-9-16(10-8-14)21(22-24-25-26-27(22)13-20(30)31-3)23-18(12-19(28)29)17-6-4-5-15(2)11-17/h4-11,18,21,23H,12-13H2,1-3H3,(H,28,29)
InChIKeyYPHOVKBDMLYFOK-UHFFFAOYSA-N
XLogP2.36
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[(4-acetamidophenyl)-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23761060
3-[[[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-(3-hydroxy-4-methoxyphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855134
methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
CID 23823972
methyl 2-[5-[(2-aminoethylamino)-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
CID 23766726
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
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23822118
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23793046) is 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid is COC(=O)Cn1nnnc1C(NC(CC(=O)O)c1cccc(C)c1)c1ccc(C)cc1.
What is the InChIKey of 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is YPHOVKBDMLYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-7-9-16(10-8-14)21(22-24-25-26-27(22)13-20(30)31-3)23-18(12-19(28)29)17-6-4-5-15(2)11-17/h4-11,18,21,23H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23793046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).