3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid

C12H21NO4S2 — CID 166422421

IUPAC3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCOC1(C(=O)NCCSSCCC(=O)O)CCCC1
InChIInChI=1S/C12H21NO4S2/c1-17-12(5-2-3-6-12)11(16)13-7-9-19-18-8-4-10(14)15/h2-9H2,1H3,(H,13,16)(H,14,15)
InChIKeyITXQUNQPPUKIBW-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.92
Rot. Bonds9

About 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422421) has the molecular formula C12H21NO4S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422421
Molecular FormulaC12H21NO4S2
Molecular Weight307.44 g/mol
Exact Mass307.09
IUPAC Name3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCOC1(C(=O)NCCSSCCC(=O)O)CCCC1
InChIInChI=1S/C12H21NO4S2/c1-17-12(5-2-3-6-12)11(16)13-7-9-19-18-8-4-10(14)15/h2-9H2,1H3,(H,13,16)(H,14,15)
InChIKeyITXQUNQPPUKIBW-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.92
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

3-[2-[(1-Methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422420
3-[2-[(1-Methoxycyclohexanecarbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422461
6-[(2-Methoxy-2-methylpropanoyl)amino]-4-methylhexanoic acid
CID 103018746
6-[(2-Methoxy-2-methylpropanoyl)amino]-4,4-dimethylhexanoic acid
CID 103018826
6-[(2-Methoxy-2-methylbutanoyl)amino]hexanoic acid
CID 105733728
6-[(2-Methoxy-2-methylbutanoyl)amino]-4-methylhexanoic acid
CID 105734574
4-Ethyl-6-[(2-methoxy-2-methylbutanoyl)amino]hexanoic acid
CID 105734578
6-[(2-Methoxy-2-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 105734658
4-Ethyl-6-[(2-methoxy-2-methylpropanoyl)amino]hexanoic acid
CID 113765201
4-[(1-Ethoxycyclopentanecarbonyl)amino]butanoic acid
CID 121903435
3-[(1-Ethoxycyclopentanecarbonyl)amino]propanoic acid
CID 121904045
6-[(1-Ethoxycyclopentanecarbonyl)amino]hexanoic acid
CID 121906433

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166422421) is 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid is COC1(C(=O)NCCSSCCC(=O)O)CCCC1.
What is the InChIKey of 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is ITXQUNQPPUKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S2/c1-17-12(5-2-3-6-12)11(16)13-7-9-19-18-8-4-10(14)15/h2-9H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 307.44 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).