2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate

C13H26N2O3S2 — CID 58607871

IUPAC2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate
SMILESCCCC(CCC)C(=O)NCCSSCCOC(N)=O
InChIInChI=1S/C13H26N2O3S2/c1-3-5-11(6-4-2)12(16)15-7-9-19-20-10-8-18-13(14)17/h11H,3-10H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyVAEYZEISRSODIZ-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.80
Rot. Bonds12

About 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate

2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate (PubChem CID 58607871) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate.

Molecular Properties

Compound Name2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate
PubChem CID58607871
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate
SMILESCCCC(CCC)C(=O)NCCSSCCOC(N)=O
InChIInChI=1S/C13H26N2O3S2/c1-3-5-11(6-4-2)12(16)15-7-9-19-20-10-8-18-13(14)17/h11H,3-10H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyVAEYZEISRSODIZ-UHFFFAOYSA-N
XLogP2.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite
CID 88880862
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
CID 58493110
ethyl 3-(2-propylpentanoylamino)propanoate
CID 23363631
2-[[(2S)-2-methylhexyl]disulfanyl]ethyl carbamate;molecular hydrogen
CID 178107959
2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl carbamate;molecular hydrogen
CID 178108063
N-[2-(2-methylprop-2-enoxy)ethyl]-2-propylpentanamide
CID 115761081
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
N-ethoxy-2-propylpentanamide
CID 115532275
N-ethyl-2-(methoxymethyl)pentanamide
CID 140571323
N-[(2S)-2-hydroxypropyl]-2-propylpentanamide
CID 10058650
2-(2-aminopropanoylamino)ethyl carbamate
CID 83209218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate?
The IUPAC name of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate (CID 58607871) is 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate.
What is the SMILES notation for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate?
The canonical SMILES for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate is CCCC(CCC)C(=O)NCCSSCCOC(N)=O.
What is the InChIKey of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate?
The InChIKey is VAEYZEISRSODIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-3-5-11(6-4-2)12(16)15-7-9-19-20-10-8-18-13(14)17/h11H,3-10H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate?
2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate has a molecular weight of 322.50 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate is sourced from PubChem (CID 58607871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).