5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid

C14H19NO5S2 — CID 58607936

IUPAC5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid
SMILESCOCCSSCCCC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H19NO5S2/c1-19-6-8-22-21-7-2-3-13(16)20-12-5-4-10(15)9-11(12)14(17)18/h4-5,9H,2-3,6-8,15H2,1H3,(H,17,18)
InChIKeyOOXOCOQWAOUBEH-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.68
Rot. Bonds10

About 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid

5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid (PubChem CID 58607936) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid
PubChem CID58607936
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid
SMILESCOCCSSCCCC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H19NO5S2/c1-19-6-8-22-21-7-2-3-13(16)20-12-5-4-10(15)9-11(12)14(17)18/h4-5,9H,2-3,6-8,15H2,1H3,(H,17,18)
InChIKeyOOXOCOQWAOUBEH-UHFFFAOYSA-N
XLogP2.68
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-aminobenzoic acid
CID 13140652
5-amino-2-propoxycarbonyloxybenzoic acid
CID 139745149
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
5-amino-2-(2-methoxyethylsulfanyl)benzamide
CID 61306151
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
N-(5-amino-2-methoxyphenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446037
5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
(2,4-diaminophenyl) hexadecanoate
CID 67045818
(2,4-diaminophenyl) decanoate
CID 142660533
(2,4-diaminophenyl) octanoate
CID 142660534
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid?
The IUPAC name of 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid (CID 58607936) is 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid.
What is the SMILES notation for 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid?
The canonical SMILES for 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid is COCCSSCCCC(=O)Oc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid?
The InChIKey is OOXOCOQWAOUBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-19-6-8-22-21-7-2-3-13(16)20-12-5-4-10(15)9-11(12)14(17)18/h4-5,9H,2-3,6-8,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid?
5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid is sourced from PubChem (CID 58607936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).