2-[2-phenylsulfanylethyl(propyl)amino]acetic acid

C13H19NO2S — CID 79227310

IUPAC2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
SMILESCCCN(CCSc1ccccc1)CC(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-8-14(11-13(15)16)9-10-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyLBNOMCMHMULYNY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.58
Rot. Bonds8

About 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid

2-[2-phenylsulfanylethyl(propyl)amino]acetic acid (PubChem CID 79227310) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
PubChem CID79227310
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
SMILESCCCN(CCSc1ccccc1)CC(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-8-14(11-13(15)16)9-10-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyLBNOMCMHMULYNY-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
2-[2-naphthalen-2-yloxyethyl(propyl)amino]acetic acid
CID 61007729
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[2-methylpropyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962175
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine
CID 80673627
2-[2-(2-chlorophenoxy)ethyl-propylamino]acetic acid
CID 54899208

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid?
The IUPAC name of 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid (CID 79227310) is 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid is CCCN(CCSc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid?
The InChIKey is LBNOMCMHMULYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-8-14(11-13(15)16)9-10-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16).
What are the key properties of 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid?
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid has a molecular weight of 253.37 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylsulfanylethyl(propyl)amino]acetic acid is sourced from PubChem (CID 79227310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).