2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid

C26H35NO5 — CID 139784302

IUPAC2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
SMILESCOc1ccc(C(CC(=O)Nc2cc(CC(=O)O)ccc2C(C)(C)C)C(C)C)c(OC)c1
InChIInChI=1S/C26H35NO5/c1-16(2)20(19-10-9-18(31-6)14-23(19)32-7)15-24(28)27-22-12-17(13-25(29)30)8-11-21(22)26(3,4)5/h8-12,14,16,20H,13,15H2,1-7H3,(H,27,28)(H,29,30)
InChIKeyPYYSFMVPNWLQBA-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.40
Rot. Bonds9

About 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid

2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid (PubChem CID 139784302) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
PubChem CID139784302
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
SMILESCOc1ccc(C(CC(=O)Nc2cc(CC(=O)O)ccc2C(C)(C)C)C(C)C)c(OC)c1
InChIInChI=1S/C26H35NO5/c1-16(2)20(19-10-9-18(31-6)14-23(19)32-7)15-24(28)27-22-12-17(13-25(29)30)8-11-21(22)26(3,4)5/h8-12,14,16,20H,13,15H2,1-7H3,(H,27,28)(H,29,30)
InChIKeyPYYSFMVPNWLQBA-UHFFFAOYSA-N
XLogP5.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
CID 139784294
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(2,4-dimethoxyphenyl)-N,4-dimethylpentanamide
CID 112509523
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
CID 139784349
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
N-(2-tert-butylphenyl)-2-(2,4-dimethoxyanilino)acetamide
CID 30567589
N-(2-tert-butylphenyl)-2-(4-methoxyphenyl)acetamide
CID 890877
N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348761

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid (CID 139784302) is 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid is COc1ccc(C(CC(=O)Nc2cc(CC(=O)O)ccc2C(C)(C)C)C(C)C)c(OC)c1.
What is the InChIKey of 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid?
The InChIKey is PYYSFMVPNWLQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-16(2)20(19-10-9-18(31-6)14-23(19)32-7)15-24(28)27-22-12-17(13-25(29)30)8-11-21(22)26(3,4)5/h8-12,14,16,20H,13,15H2,1-7H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid?
2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid has a molecular weight of 441.57 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139784302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).