4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid

C12H23NO2S2 — CID 144752145

IUPAC4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid
SMILESC=C(CCSSC(C)(C)CCC(=O)O)NCC
InChIInChI=1S/C12H23NO2S2/c1-5-13-10(2)7-9-16-17-12(3,4)8-6-11(14)15/h13H,2,5-9H2,1,3-4H3,(H,14,15)
InChIKeyLPYAESVMRFIRAX-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.52
Rot. Bonds10

About 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid

4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid (PubChem CID 144752145) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid
PubChem CID144752145
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC Name4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid
SMILESC=C(CCSSC(C)(C)CCC(=O)O)NCC
InChIInChI=1S/C12H23NO2S2/c1-5-13-10(2)7-9-16-17-12(3,4)8-6-11(14)15/h13H,2,5-9H2,1,3-4H3,(H,14,15)
InChIKeyLPYAESVMRFIRAX-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.52
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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Related Compounds

CID 145224351
CID 145224351
5-(ethylamino)hex-5-en-2-one
CID 170972328
4-tert-butylsulfanyl-4-methylpentanoic acid
CID 155618641
6-[[3-(ethylamino)-3-oxopropyl]amino]-4,4-dimethylhexanoic acid
CID 65287716
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate
CID 144752158
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
CID 118423529
4,4,5-trimethylhex-5-enoic acid
CID 86130262
4,4-dimethylhexanoic acid
CID 12563914
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
4-methyl-4-propylheptanoic acid
CID 155199633
2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 88841524

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid (CID 144752145) is 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid is C=C(CCSSC(C)(C)CCC(=O)O)NCC.
What is the InChIKey of 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid?
The InChIKey is LPYAESVMRFIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-5-13-10(2)7-9-16-17-12(3,4)8-6-11(14)15/h13H,2,5-9H2,1,3-4H3,(H,14,15).
What are the key properties of 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid?
4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid has a molecular weight of 277.45 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid is sourced from PubChem (CID 144752145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).