4-[bis(2-sulfanylbenzoyl)amino]butanoic acid

C18H17NO4S2 — CID 71322331

IUPAC4-[bis(2-sulfanylbenzoyl)amino]butanoic acid
SMILESO=C(O)CCCN(C(=O)c1ccccc1S)C(=O)c1ccccc1S
InChIInChI=1S/C18H17NO4S2/c20-16(21)10-5-11-19(17(22)12-6-1-3-8-14(12)24)18(23)13-7-2-4-9-15(13)25/h1-4,6-9,24-25H,5,10-11H2,(H,20,21)
InChIKeyDFXQJCOGEBBKIB-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.41
Rot. Bonds6

About 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid

4-[bis(2-sulfanylbenzoyl)amino]butanoic acid (PubChem CID 71322331) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(2-sulfanylbenzoyl)amino]butanoic acid
PubChem CID71322331
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name4-[bis(2-sulfanylbenzoyl)amino]butanoic acid
SMILESO=C(O)CCCN(C(=O)c1ccccc1S)C(=O)c1ccccc1S
InChIInChI=1S/C18H17NO4S2/c20-16(21)10-5-11-19(17(22)12-6-1-3-8-14(12)24)18(23)13-7-2-4-9-15(13)25/h1-4,6-9,24-25H,5,10-11H2,(H,20,21)
InChIKeyDFXQJCOGEBBKIB-UHFFFAOYSA-N
XLogP3.41
TPSA74.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid (CID 71322331) is 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid is O=C(O)CCCN(C(=O)c1ccccc1S)C(=O)c1ccccc1S.
What is the InChIKey of 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid?
The InChIKey is DFXQJCOGEBBKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c20-16(21)10-5-11-19(17(22)12-6-1-3-8-14(12)24)18(23)13-7-2-4-9-15(13)25/h1-4,6-9,24-25H,5,10-11H2,(H,20,21).
What are the key properties of 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid?
4-[bis(2-sulfanylbenzoyl)amino]butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-sulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 71322331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).