5-(3-methylsulfanylpropylamino)pentanoic acid

C9H19NO2S — CID 103251996

IUPAC5-(3-methylsulfanylpropylamino)pentanoic acid
SMILESCSCCCNCCCCC(=O)O
InChIInChI=1S/C9H19NO2S/c1-13-8-4-7-10-6-3-2-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)
InChIKeyCQSPFEKBUVFQCT-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.58
Rot. Bonds9

About 5-(3-methylsulfanylpropylamino)pentanoic acid

5-(3-methylsulfanylpropylamino)pentanoic acid (PubChem CID 103251996) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 5-(3-methylsulfanylpropylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-methylsulfanylpropylamino)pentanoic acid
PubChem CID103251996
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name5-(3-methylsulfanylpropylamino)pentanoic acid
SMILESCSCCCNCCCCC(=O)O
InChIInChI=1S/C9H19NO2S/c1-13-8-4-7-10-6-3-2-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)
InChIKeyCQSPFEKBUVFQCT-UHFFFAOYSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.58
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

11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
5-(propylamino)pentanoic acid
CID 103691549
7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
CID 63959937
13-(hexylamino)tridecanoic acid
CID 21488721
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
5-(butylamino)pentanoic acid;silver
CID 174567660

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylpropylamino)pentanoic acid?
The IUPAC name of 5-(3-methylsulfanylpropylamino)pentanoic acid (CID 103251996) is 5-(3-methylsulfanylpropylamino)pentanoic acid.
What is the SMILES notation for 5-(3-methylsulfanylpropylamino)pentanoic acid?
The canonical SMILES for 5-(3-methylsulfanylpropylamino)pentanoic acid is CSCCCNCCCCC(=O)O.
What is the InChIKey of 5-(3-methylsulfanylpropylamino)pentanoic acid?
The InChIKey is CQSPFEKBUVFQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-13-8-4-7-10-6-3-2-5-9(11)12/h10H,2-8H2,1H3,(H,11,12).
What are the key properties of 5-(3-methylsulfanylpropylamino)pentanoic acid?
5-(3-methylsulfanylpropylamino)pentanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylpropylamino)pentanoic acid is sourced from PubChem (CID 103251996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).