3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid

C13H19NO2S — CID 22123369

IUPAC3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid
SMILESCc1ccc(SCCC(CN)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-10-2-4-12(5-3-10)17-7-6-11(9-14)8-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16)
InChIKeyGOCRDCREHRBPPC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.53
Rot. Bonds7

About 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid

3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid (PubChem CID 22123369) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid
PubChem CID22123369
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid
SMILESCc1ccc(SCCC(CN)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-10-2-4-12(5-3-10)17-7-6-11(9-14)8-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16)
InChIKeyGOCRDCREHRBPPC-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid?
The IUPAC name of 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid (CID 22123369) is 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid?
The canonical SMILES for 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid is Cc1ccc(SCCC(CN)CC(=O)O)cc1.
What is the InChIKey of 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid?
The InChIKey is GOCRDCREHRBPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-2-4-12(5-3-10)17-7-6-11(9-14)8-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid?
3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 22123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).