methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate

C30H43NO6S — CID 139784348

IUPACmethyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
SMILESCCCS(=O)(=O)c1ccc(C(CC(=O)Nc2cc(CC(=O)OC)ccc2C(C)(C)C)CC(C)C)c(OC)c1
InChIInChI=1S/C30H43NO6S/c1-9-14-38(34,35)23-11-12-24(27(19-23)36-7)22(15-20(2)3)18-28(32)31-26-16-21(17-29(33)37-8)10-13-25(26)30(4,5)6/h10-13,16,19-20,22H,9,14-15,17-18H2,1-8H3,(H,31,32)
InChIKeyWVYXGHVQLTYDEV-UHFFFAOYSA-N
MW545.74 g/mol
LogP6.05
Rot. Bonds12

About methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate

methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate (PubChem CID 139784348) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
PubChem CID139784348
Molecular FormulaC30H43NO6S
Molecular Weight545.74 g/mol
Exact Mass545.28
IUPAC Namemethyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
SMILESCCCS(=O)(=O)c1ccc(C(CC(=O)Nc2cc(CC(=O)OC)ccc2C(C)(C)C)CC(C)C)c(OC)c1
InChIInChI=1S/C30H43NO6S/c1-9-14-38(34,35)23-11-12-24(27(19-23)36-7)22(15-20(2)3)18-28(32)31-26-16-21(17-29(33)37-8)10-13-25(26)30(4,5)6/h10-13,16,19-20,22H,9,14-15,17-18H2,1-8H3,(H,31,32)
InChIKeyWVYXGHVQLTYDEV-UHFFFAOYSA-N
XLogP6.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
CID 139784294
methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
CID 139784349
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
CID 139784302
N-(2-tert-butyl-5-sulfamoylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)hexanamide
CID 139784447
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
CID 139784288
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
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)heptanoylamino]benzamide
CID 19348764
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate (CID 139784348) is methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate is CCCS(=O)(=O)c1ccc(C(CC(=O)Nc2cc(CC(=O)OC)ccc2C(C)(C)C)CC(C)C)c(OC)c1.
What is the InChIKey of methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate?
The InChIKey is WVYXGHVQLTYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-9-14-38(34,35)23-11-12-24(27(19-23)36-7)22(15-20(2)3)18-28(32)31-26-16-21(17-29(33)37-8)10-13-25(26)30(4,5)6/h10-13,16,19-20,22H,9,14-15,17-18H2,1-8H3,(H,31,32).
What are the key properties of methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate?
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate has a molecular weight of 545.74 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate is sourced from PubChem (CID 139784348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).