3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid

C25H33NO5S — CID 131988241

IUPAC3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)CCSC(C)CC(=O)O)cc(OC)c1C
InChIInChI=1S/C25H33NO5S/c1-18(15-24(27)28)32-14-13-26(12-8-11-20-9-6-5-7-10-20)25(29)21-16-22(30-3)19(2)23(17-21)31-4/h5-7,9-10,16-18H,8,11-15H2,1-4H3,(H,27,28)
InChIKeyIGPIMZDFVQDJFN-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.68
Rot. Bonds13

About 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid

3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid (PubChem CID 131988241) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
PubChem CID131988241
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)CCSC(C)CC(=O)O)cc(OC)c1C
InChIInChI=1S/C25H33NO5S/c1-18(15-24(27)28)32-14-13-26(12-8-11-20-9-6-5-7-10-20)25(29)21-16-22(30-3)19(2)23(17-21)31-4/h5-7,9-10,16-18H,8,11-15H2,1-4H3,(H,27,28)
InChIKeyIGPIMZDFVQDJFN-UHFFFAOYSA-N
XLogP4.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
3,5-dimethoxy-4-methyl-N-[3-(methylsulfamoylamino)-3-oxopropyl]-N-(3-phenylpropyl)benzamide
CID 131988337
1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
CID 131988427
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
N-[2-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]oxyethyl]-3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamide
CID 131988288
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
CID 131988227
methyl 5-[(4-fluoro-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]pentanoate
CID 131988415

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid?
The IUPAC name of 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid (CID 131988241) is 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid is COc1cc(C(=O)N(CCCc2ccccc2)CCSC(C)CC(=O)O)cc(OC)c1C.
What is the InChIKey of 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid?
The InChIKey is IGPIMZDFVQDJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-18(15-24(27)28)32-14-13-26(12-8-11-20-9-6-5-7-10-20)25(29)21-16-22(30-3)19(2)23(17-21)31-4/h5-7,9-10,16-18H,8,11-15H2,1-4H3,(H,27,28).
What are the key properties of 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid?
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid has a molecular weight of 459.61 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 131988241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).