methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate

C27H37NO5 — CID 139784294

IUPACmethyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(C)(C)C)c(NC(=O)CC(c2ccc(OC)cc2OC)C(C)C)c1
InChIInChI=1S/C27H37NO5/c1-17(2)21(20-11-10-19(31-6)15-24(20)32-7)16-25(29)28-23-13-18(14-26(30)33-8)9-12-22(23)27(3,4)5/h9-13,15,17,21H,14,16H2,1-8H3,(H,28,29)
InChIKeyUZKAQIXZFPDGJN-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.49
Rot. Bonds9

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

methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate (PubChem CID 139784294) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
PubChem CID139784294
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Namemethyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(C)(C)C)c(NC(=O)CC(c2ccc(OC)cc2OC)C(C)C)c1
InChIInChI=1S/C27H37NO5/c1-17(2)21(20-11-10-19(31-6)15-24(20)32-7)16-25(29)28-23-13-18(14-26(30)33-8)9-12-22(23)27(3,4)5/h9-13,15,17,21H,14,16H2,1-8H3,(H,28,29)
InChIKeyUZKAQIXZFPDGJN-UHFFFAOYSA-N
XLogP5.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
CID 139784302
3-(2,4-dimethoxyphenyl)-N,4-dimethylpentanamide
CID 112509523
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348
methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
CID 139784349
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348761
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate (CID 139784294) is methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate is COC(=O)Cc1ccc(C(C)(C)C)c(NC(=O)CC(c2ccc(OC)cc2OC)C(C)C)c1.
What is the InChIKey of methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate?
The InChIKey is UZKAQIXZFPDGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-17(2)21(20-11-10-19(31-6)15-24(20)32-7)16-25(29)28-23-13-18(14-26(30)33-8)9-12-22(23)27(3,4)5/h9-13,15,17,21H,14,16H2,1-8H3,(H,28,29).
What are the key properties of methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate?
methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate has a molecular weight of 455.60 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate is sourced from PubChem (CID 139784294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).