4-pentylsulfanyl-2-(propylamino)butanoic acid

C12H25NO2S — CID 107755541

IUPAC4-pentylsulfanyl-2-(propylamino)butanoic acid
SMILESCCCCCSCCC(NCCC)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-3-5-6-9-16-10-7-11(12(14)15)13-8-4-2/h11,13H,3-10H2,1-2H3,(H,14,15)
InChIKeyKZLXEGYFGPZWRM-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.75
Rot. Bonds11

About 4-pentylsulfanyl-2-(propylamino)butanoic acid

4-pentylsulfanyl-2-(propylamino)butanoic acid (PubChem CID 107755541) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-pentylsulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-pentylsulfanyl-2-(propylamino)butanoic acid
PubChem CID107755541
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-pentylsulfanyl-2-(propylamino)butanoic acid
SMILESCCCCCSCCC(NCCC)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-3-5-6-9-16-10-7-11(12(14)15)13-8-4-2/h11,13H,3-10H2,1-2H3,(H,14,15)
InChIKeyKZLXEGYFGPZWRM-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(propylamino)tetradecanoic acid
CID 54527307
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
CID 106305618
4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
CID 114234463
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
CID 107756351
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743
1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-pentylsulfanyl-2-(propylamino)butanoic acid (CID 107755541) is 4-pentylsulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-pentylsulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-pentylsulfanyl-2-(propylamino)butanoic acid is CCCCCSCCC(NCCC)C(=O)O.
What is the InChIKey of 4-pentylsulfanyl-2-(propylamino)butanoic acid?
The InChIKey is KZLXEGYFGPZWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-5-6-9-16-10-7-11(12(14)15)13-8-4-2/h11,13H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 4-pentylsulfanyl-2-(propylamino)butanoic acid?
4-pentylsulfanyl-2-(propylamino)butanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 107755541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).