3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C16H20F3NO6S2 — CID 167966827

IUPAC3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCSSCCC(=O)O)cc(C)c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO4S2.C2HF3O2/c1-9-7-11(8-10(2)13(9)18)14(19)15-4-6-21-20-5-3-12(16)17;3-2(4,5)1(6)7/h7-8,18H,3-6H2,1-2H3,(H,15,19)(H,16,17);(H,6,7)
InChIKeyRRXOZBRRVYTHNH-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.23
Rot. Bonds8

About 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167966827) has the molecular formula C16H20F3NO6S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167966827
Molecular FormulaC16H20F3NO6S2
Molecular Weight443.47 g/mol
Exact Mass443.07
IUPAC Name3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCSSCCC(=O)O)cc(C)c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO4S2.C2HF3O2/c1-9-7-11(8-10(2)13(9)18)14(19)15-4-6-21-20-5-3-12(16)17;3-2(4,5)1(6)7/h7-8,18H,3-6H2,1-2H3,(H,15,19)(H,16,17);(H,6,7)
InChIKeyRRXOZBRRVYTHNH-UHFFFAOYSA-N
XLogP3.23
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167966827) is 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCCSSCCC(=O)O)cc(C)c1O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RRXOZBRRVYTHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2.C2HF3O2/c1-9-7-11(8-10(2)13(9)18)14(19)15-4-6-21-20-5-3-12(16)17;3-2(4,5)1(6)7/h7-8,18H,3-6H2,1-2H3,(H,15,19)(H,16,17);(H,6,7).
What are the key properties of 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).