2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid

C13H19NO2S — CID 105345242

IUPAC2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSCCCN)cc1
InChIInChI=1S/C13H19NO2S/c1-10(13(15)16)12-5-3-11(4-6-12)9-17-8-2-7-14/h3-6,10H,2,7-9,14H2,1H3,(H,15,16)
InChIKeyMIXAAAQBOUUTOL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid

2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid (PubChem CID 105345242) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
PubChem CID105345242
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSCCCN)cc1
InChIInChI=1S/C13H19NO2S/c1-10(13(15)16)12-5-3-11(4-6-12)9-17-8-2-7-14/h3-6,10H,2,7-9,14H2,1H3,(H,15,16)
InChIKeyMIXAAAQBOUUTOL-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Tert-butylbenzylthio)-2-aminobutanoic acid
CID 44408220
2-[4-[(2-Amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]propanoic acid
CID 162654851
Benzeneacetic acid, alpha-ethyl-, compd. with 2-aminoethanol (1:1)
CID 15858
4-Amino-3-methyl-2-phenylbutanoic acid--hydrogen chloride (1/1)
CID 48186
[4-(2-Amino-3-mercapto-propyl)-phenyl]-acetic acid
CID 44276842
Benzeneacetic acid, 4-(1,3-dithian-2-yl)-alpha-methyl-
CID 206204
Benzeneacetic acid, 4-(1,3-dithiolan-2-yl)-alpha-methyl-
CID 206205
(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
CID 154699984
2-Amino-4-[[4-(carboxymethyl)phenyl]methylsulfanyl]butanoic acid
CID 11507470
ethyl (2R)-2-amino-3-sulfanylpropanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 44347146
2-Benzyl-3-propylsulfanylpropanoic acid
CID 44370011
2-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]phenyl]propanoic acid
CID 25256800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid (CID 105345242) is 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSCCCN)cc1.
What is the InChIKey of 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid?
The InChIKey is MIXAAAQBOUUTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(13(15)16)12-5-3-11(4-6-12)9-17-8-2-7-14/h3-6,10H,2,7-9,14H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid?
2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 105345242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).