3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid

C22H27NO5 — CID 120701535

IUPAC3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(C(C)(C)C(=O)NCC(C)(C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C22H27NO5/c1-21(2,16-11-12-17(27-4)18(13-16)28-5)19(24)23-14-22(3,20(25)26)15-9-7-6-8-10-15/h6-13H,14H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyNDKUDEZVSCGSOO-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.14
Rot. Bonds8

About 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid

3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120701535) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120701535
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(C(C)(C)C(=O)NCC(C)(C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C22H27NO5/c1-21(2,16-11-12-17(27-4)18(13-16)28-5)19(24)23-14-22(3,20(25)26)15-9-7-6-8-10-15/h6-13H,14H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyNDKUDEZVSCGSOO-UHFFFAOYSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591873
N-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119382877
2-methyl-2-phenyl-3-[(2,3,4-trimethoxybenzoyl)amino]propanoic acid
CID 120700996
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701596
3-[[2-(2-methoxyphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700989
2-(3,4-dimethoxyphenyl)-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120832492
2-(3,4-dimethoxyphenyl)-2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71853828
2-(3,4-dimethoxyphenyl)-2-methyl-N-pyridin-2-ylpropanamide
CID 110439552
3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700681
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
2-(3,4-dimethoxyphenyl)-2,4-dimethylpentanoic acid
CID 112519730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid (CID 120701535) is 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid is COc1ccc(C(C)(C)C(=O)NCC(C)(C(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is NDKUDEZVSCGSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-21(2,16-11-12-17(27-4)18(13-16)28-5)19(24)23-14-22(3,20(25)26)15-9-7-6-8-10-15/h6-13H,14H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).