3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid

C15H21NO5S2 — CID 166422703

IUPAC3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESCOc1ccc(C(=O)NCCSSCCC(=O)O)c(C)c1OC
InChIInChI=1S/C15H21NO5S2/c1-10-11(4-5-12(20-2)14(10)21-3)15(19)16-7-9-23-22-8-6-13(17)18/h4-5H,6-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyGKYKLEAROULERZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.60
Rot. Bonds10

About 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422703) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422703
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Name3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESCOc1ccc(C(=O)NCCSSCCC(=O)O)c(C)c1OC
InChIInChI=1S/C15H21NO5S2/c1-10-11(4-5-12(20-2)14(10)21-3)15(19)16-7-9-23-22-8-6-13(17)18/h4-5H,6-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyGKYKLEAROULERZ-UHFFFAOYSA-N
XLogP2.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-methoxy-2,3-dimethylbenzamide
CID 110763188
3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166425184
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425048
N-(3-hydroxypropyl)-2,4-dimethoxy-3-methylbenzamide
CID 98016459
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 167771121
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
CID 55023434
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 91785507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid (CID 166422703) is 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid is COc1ccc(C(=O)NCCSSCCC(=O)O)c(C)c1OC.
What is the InChIKey of 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is GKYKLEAROULERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-10-11(4-5-12(20-2)14(10)21-3)15(19)16-7-9-23-22-8-6-13(17)18/h4-5H,6-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).