2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid

C17H29NO3S2 — CID 123449440

IUPAC2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CCCCC2CCSS2)CCCCC1
InChIInChI=1S/C17H29NO3S2/c19-15(7-3-2-6-14-8-11-22-23-14)18-13-17(12-16(20)21)9-4-1-5-10-17/h14H,1-13H2,(H,18,19)(H,20,21)
InChIKeyKORWBBOOAFYLNX-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.24
Rot. Bonds9

About 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid

2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid (PubChem CID 123449440) has the molecular formula C17H29NO3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid
PubChem CID123449440
Molecular FormulaC17H29NO3S2
Molecular Weight359.56 g/mol
Exact Mass359.16
IUPAC Name2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CCCCC2CCSS2)CCCCC1
InChIInChI=1S/C17H29NO3S2/c19-15(7-3-2-6-14-8-11-22-23-14)18-13-17(12-16(20)21)9-4-1-5-10-17/h14H,1-13H2,(H,18,19)(H,20,21)
InChIKeyKORWBBOOAFYLNX-UHFFFAOYSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid (CID 123449440) is 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=O)CCCCC2CCSS2)CCCCC1.
What is the InChIKey of 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is KORWBBOOAFYLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S2/c19-15(7-3-2-6-14-8-11-22-23-14)18-13-17(12-16(20)21)9-4-1-5-10-17/h14H,1-13H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 359.56 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123449440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).