2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

C28H29NO5 — CID 58148891

IUPAC2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C28H29NO5/c1-17-8-10-22(24-13-19(14-27(32)33)9-11-26(24)34-3)21(12-17)16-29(18(2)30)28-23-7-5-4-6-20(23)15-25(28)31/h4-13,25,28,31H,14-16H2,1-3H3,(H,32,33)/t25-,28+/m0/s1
InChIKeyICGJYLRXPBGFNC-LBNVMWSVSA-N
MW459.54 g/mol
LogP4.30
Rot. Bonds7

About 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148891) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148891
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C28H29NO5/c1-17-8-10-22(24-13-19(14-27(32)33)9-11-26(24)34-3)21(12-17)16-29(18(2)30)28-23-7-5-4-6-20(23)15-25(28)31/h4-13,25,28,31H,14-16H2,1-3H3,(H,32,33)/t25-,28+/m0/s1
InChIKeyICGJYLRXPBGFNC-LBNVMWSVSA-N
XLogP4.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607591
2-[3-[2-[[acetyl(methyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149215
2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58460080
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
CID 70944551

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58148891) is 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is ICGJYLRXPBGFNC-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H29NO5/c1-17-8-10-22(24-13-19(14-27(32)33)9-11-26(24)34-3)21(12-17)16-29(18(2)30)28-23-7-5-4-6-20(23)15-25(28)31/h4-13,25,28,31H,14-16H2,1-3H3,(H,32,33)/t25-,28+/m0/s1.
What are the key properties of 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).