2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid

C26H27NO5 — CID 110165592

IUPAC2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C26H27NO5/c1-18(2)31-22-8-6-7-20(15-22)16-27(17-25(28)29)26(30)23-9-4-5-10-24(23)32-21-13-11-19(3)12-14-21/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeySYSIMSQBUMCOBH-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.30
Rot. Bonds9

About 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid

2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 110165592) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
PubChem CID110165592
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C26H27NO5/c1-18(2)31-22-8-6-7-20(15-22)16-27(17-25(28)29)26(30)23-9-4-5-10-24(23)32-21-13-11-19(3)12-14-21/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeySYSIMSQBUMCOBH-UHFFFAOYSA-N
XLogP5.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid
CID 129453539
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 129455176
N-benzyl-N-methyl-2-phenoxybenzamide
CID 3401624
N-[[3-(4-methylphenoxy)phenyl]methyl]-N-(2-phenoxyethyl)benzamide
CID 54481452
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264180
2-[cyclopentyl-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 65058788
methyl 2-[2-[(2-amino-2-oxoethyl)-[(3-methoxyphenyl)methyl]carbamoyl]phenoxy]acetate
CID 144888078
2-[propan-2-yl-[2-(3-propan-2-yloxyphenyl)acetyl]amino]acetic acid
CID 119198334
(2S)-2-(2,4-dimethylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99132322
N-(3-aminopropyl)-N-benzyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 120648333
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 110165592) is 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid is Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The InChIKey is SYSIMSQBUMCOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-18(2)31-22-8-6-7-20(15-22)16-27(17-25(28)29)26(30)23-9-4-5-10-24(23)32-21-13-11-19(3)12-14-21/h4-15,18H,16-17H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid?
2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).