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

C26H27NO5 — CID 129455176

IUPAC2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C26H27NO5/c1-18(2)32-22-13-11-19(12-14-22)16-27(17-25(28)29)26(30)21-8-6-7-20(15-21)23-9-4-5-10-24(23)31-3/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyHKHQTOIRIAGUOE-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.88
Rot. Bonds9

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

2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 129455176) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
PubChem CID129455176
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C26H27NO5/c1-18(2)32-22-13-11-19(12-14-22)16-27(17-25(28)29)26(30)21-8-6-7-20(15-21)23-9-4-5-10-24(23)31-3/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyHKHQTOIRIAGUOE-UHFFFAOYSA-N
XLogP4.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(2-methoxyphenyl)benzoyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 129454644
2-[(2-chlorophenyl)methyl-[3-(2-methoxyphenyl)benzoyl]amino]acetic acid
CID 110165690
1-[3-(2-methoxyphenyl)phenyl]-2-methylpropan-1-one
CID 82120149
3-(2-methoxyphenyl)benzoic acid
CID 2759547
2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110165592
2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264054
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968
2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 40877913
N-[(3R)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 25426230
2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 161285587

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 129455176) is 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid is COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The InChIKey is HKHQTOIRIAGUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-18(2)32-22-13-11-19(12-14-22)16-27(17-25(28)29)26(30)21-8-6-7-20(15-21)23-9-4-5-10-24(23)31-3/h4-15,18H,16-17H2,1-3H3,(H,28,29).
What are the key properties of 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 129455176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).