5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid

C20H25NO4 — CID 95045872

IUPAC5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)C[C@H](C)CO)cc1C(=O)O
InChIInChI=1S/C20H25NO4/c1-15(14-22)11-21(12-16-6-4-3-5-7-16)13-17-8-9-19(25-2)18(10-17)20(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyZXQQWPSIGYUPGL-HNNXBMFYSA-N
MW343.42 g/mol
LogP3.02
Rot. Bonds9

About 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid

5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 95045872) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID95045872
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)C[C@H](C)CO)cc1C(=O)O
InChIInChI=1S/C20H25NO4/c1-15(14-22)11-21(12-16-6-4-3-5-7-16)13-17-8-9-19(25-2)18(10-17)20(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyZXQQWPSIGYUPGL-HNNXBMFYSA-N
XLogP3.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
CID 65339032
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid (CID 95045872) is 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CN(Cc2ccccc2)C[C@H](C)CO)cc1C(=O)O.
What is the InChIKey of 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is ZXQQWPSIGYUPGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-15(14-22)11-21(12-16-6-4-3-5-7-16)13-17-8-9-19(25-2)18(10-17)20(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid?
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 95045872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).