6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid

C18H27NO3S2 — CID 25063067

IUPAC6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid
SMILESNC(=O)CCSC(CCCCC(=O)O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO3S2/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22)
InChIKeyTYPLQPJDGXCXPB-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.93
Rot. Bonds14

About 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid

6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid (PubChem CID 25063067) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid.

Molecular Properties

Compound Name6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid
PubChem CID25063067
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC Name6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid
SMILESNC(=O)CCSC(CCCCC(=O)O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO3S2/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22)
InChIKeyTYPLQPJDGXCXPB-UHFFFAOYSA-N
XLogP3.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid?
The IUPAC name of 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid (CID 25063067) is 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid.
What is the SMILES notation for 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid?
The canonical SMILES for 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid is NC(=O)CCSC(CCCCC(=O)O)CCSCc1ccccc1.
What is the InChIKey of 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid?
The InChIKey is TYPLQPJDGXCXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S2/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22).
What are the key properties of 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid?
6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid has a molecular weight of 369.55 g/mol, XLogP of 3.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid is sourced from PubChem (CID 25063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).