3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid

C16H23NO5S — CID 119214256

IUPAC3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
SMILESCCCCSC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO5S/c1-5-6-7-23-10(2)15(18)17-12-8-11(16(19)20)9-13(21-3)14(12)22-4/h8-10H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySNJUFRZXFZAIPC-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.26
Rot. Bonds9

About 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid

3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 119214256) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
PubChem CID119214256
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
SMILESCCCCSC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO5S/c1-5-6-7-23-10(2)15(18)17-12-8-11(16(19)20)9-13(21-3)14(12)22-4/h8-10H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySNJUFRZXFZAIPC-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214305
2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid
CID 119219227
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
2-(3-hydroxypropylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82181810

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid (CID 119214256) is 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid is CCCCSC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is SNJUFRZXFZAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-5-6-7-23-10(2)15(18)17-12-8-11(16(19)20)9-13(21-3)14(12)22-4/h8-10H,5-7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid?
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 341.43 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).