ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid

C12H25NO3S2 — CID 144548033

IUPACethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
SMILESCC.CCCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C10H19NO3S2.C2H6/c1-2-7-15-16-8-6-11-9(12)4-3-5-10(13)14;1-2/h2-8H2,1H3,(H,11,12)(H,13,14);1-2H3
InChIKeyAJDRGTWKIFSASM-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.18
Rot. Bonds10

About ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid

ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid (PubChem CID 144548033) has the molecular formula C12H25NO3S2 and a molecular weight of 295.47 g/mol. Its IUPAC name is ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Nameethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
PubChem CID144548033
Molecular FormulaC12H25NO3S2
Molecular Weight295.47 g/mol
Exact Mass295.13
IUPAC Nameethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
SMILESCC.CCCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C10H19NO3S2.C2H6/c1-2-7-15-16-8-6-11-9(12)4-3-5-10(13)14;1-2/h2-8H2,1H3,(H,11,12)(H,13,14);1-2H3
InChIKeyAJDRGTWKIFSASM-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.18
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

5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(hexyldisulfanyl)ethyl]butanamide
CID 169285624
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
4-(tridecanoylamino)butanoic acid
CID 164851630
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574

Frequently Asked Questions

What is the IUPAC name of ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid?
The IUPAC name of ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid (CID 144548033) is ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid.
What is the SMILES notation for ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid?
The canonical SMILES for ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid is CC.CCCSSCCNC(=O)CCCC(=O)O.
What is the InChIKey of ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid?
The InChIKey is AJDRGTWKIFSASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2.C2H6/c1-2-7-15-16-8-6-11-9(12)4-3-5-10(13)14;1-2/h2-8H2,1H3,(H,11,12)(H,13,14);1-2H3.
What are the key properties of ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid?
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid has a molecular weight of 295.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid is sourced from PubChem (CID 144548033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).