2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid

C13H24N2O4S2 — CID 154463574

IUPAC2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C13H24N2O4S2/c16-12(4-2-1-3-11-5-10-20-21-11)14-6-8-19-9-7-15-13(17)18/h11,15H,1-10H2,(H,14,16)(H,17,18)
InChIKeyIWRKOGYZTXUXGV-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.10
Rot. Bonds11

About 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid

2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid (PubChem CID 154463574) has the molecular formula C13H24N2O4S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
PubChem CID154463574
Molecular FormulaC13H24N2O4S2
Molecular Weight336.48 g/mol
Exact Mass336.12
IUPAC Name2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C13H24N2O4S2/c16-12(4-2-1-3-11-5-10-20-21-11)14-6-8-19-9-7-15-13(17)18/h11,15H,1-10H2,(H,14,16)(H,17,18)
InChIKeyIWRKOGYZTXUXGV-UHFFFAOYSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
CID 161304844
N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
CID 156598803
2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
CID 160697150
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid (CID 154463574) is 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid?
The InChIKey is IWRKOGYZTXUXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S2/c16-12(4-2-1-3-11-5-10-20-21-11)14-6-8-19-9-7-15-13(17)18/h11,15H,1-10H2,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid?
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid has a molecular weight of 336.48 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 154463574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).