2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C28H35N3O4 — CID 67541794

IUPAC2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H35N3O4/c1-18-14-19(8-13-24(18)35-28(5,6)26(33)34)17-29-25(32)16-22-15-23(30-31(22)7)20-9-11-21(12-10-20)27(2,3)4/h8-15H,16-17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyRHYXFZPDGPLDTQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.79
Rot. Bonds8

About 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 67541794) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID67541794
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H35N3O4/c1-18-14-19(8-13-24(18)35-28(5,6)26(33)34)17-29-25(32)16-22-15-23(30-31(22)7)20-9-11-21(12-10-20)27(2,3)4/h8-15H,16-17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyRHYXFZPDGPLDTQ-UHFFFAOYSA-N
XLogP4.79
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11784860
2-[4-[[[5-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11167738
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11352791
2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907001
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid
CID 69147522
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
CID 58907085
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 92566097
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 67541794) is 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CNC(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is RHYXFZPDGPLDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-18-14-19(8-13-24(18)35-28(5,6)26(33)34)17-29-25(32)16-22-15-23(30-31(22)7)20-9-11-21(12-10-20)27(2,3)4/h8-15H,16-17H2,1-7H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 477.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).