3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid

C13H20N2O3S — CID 145491235

IUPAC3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSCc1cccc(OCCN)c1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-15-12(13(16)17)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12,15H,5-6,8-9,14H2,1H3,(H,16,17)
InChIKeyCYPQYDPAZGDNPA-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.93
Rot. Bonds9

About 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid

3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid (PubChem CID 145491235) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
PubChem CID145491235
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSCc1cccc(OCCN)c1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-15-12(13(16)17)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12,15H,5-6,8-9,14H2,1H3,(H,16,17)
InChIKeyCYPQYDPAZGDNPA-UHFFFAOYSA-N
XLogP0.93
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
CID 122440745
methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
CID 158918735
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009
4-[3-(methoxymethyl)phenoxy]-2-(methylamino)butanamide
CID 63984622
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
CID 62337887
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid (CID 145491235) is 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid is CNC(CSCc1cccc(OCCN)c1)C(=O)O.
What is the InChIKey of 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid?
The InChIKey is CYPQYDPAZGDNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-15-12(13(16)17)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12,15H,5-6,8-9,14H2,1H3,(H,16,17).
What are the key properties of 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid?
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 145491235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).