2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid

C15H23NO3S — CID 60929016

IUPAC2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
SMILESCc1ccc(OCCCSCCC(N)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3S/c1-11-4-5-13(10-12(11)2)19-7-3-8-20-9-6-14(16)15(17)18/h4-5,10,14H,3,6-9,16H2,1-2H3,(H,17,18)
InChIKeyRNHBCKHEDOYHMQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.61
Rot. Bonds9

About 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid

2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid (PubChem CID 60929016) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
PubChem CID60929016
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
SMILESCc1ccc(OCCCSCCC(N)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3S/c1-11-4-5-13(10-12(11)2)19-7-3-8-20-9-6-14(16)15(17)18/h4-5,10,14H,3,6-9,16H2,1-2H3,(H,17,18)
InChIKeyRNHBCKHEDOYHMQ-UHFFFAOYSA-N
XLogP2.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
1-[3-(3,4-dimethylphenoxy)propylsulfanyl]propan-2-amine
CID 66218981
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol
CID 66105575
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine
CID 28918465
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid (CID 60929016) is 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid is Cc1ccc(OCCCSCCC(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid?
The InChIKey is RNHBCKHEDOYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-4-5-13(10-12(11)2)19-7-3-8-20-9-6-14(16)15(17)18/h4-5,10,14H,3,6-9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid?
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid is sourced from PubChem (CID 60929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).