2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid

C13H18N2O4S — CID 84749604

IUPAC2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCOc1ccc(C(C(N)=S)N(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-15(7-11(16)17)12(13(14)20)8-4-5-9(18-2)10(6-8)19-3/h4-6,12H,7H2,1-3H3,(H2,14,20)(H,16,17)
InChIKeyMWABQKXEYRCRGM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.05
Rot. Bonds7

About 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid

2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid (PubChem CID 84749604) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
PubChem CID84749604
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCOc1ccc(C(C(N)=S)N(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-15(7-11(16)17)12(13(14)20)8-4-5-9(18-2)10(6-8)19-3/h4-6,12H,7H2,1-3H3,(H2,14,20)(H,16,17)
InChIKeyMWABQKXEYRCRGM-UHFFFAOYSA-N
XLogP1.05
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
2-[cyclopropyl(methyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 112514944
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 82345091
2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid (CID 84749604) is 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid is COc1ccc(C(C(N)=S)N(C)CC(=O)O)cc1OC.
What is the InChIKey of 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The InChIKey is MWABQKXEYRCRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(7-11(16)17)12(13(14)20)8-4-5-9(18-2)10(6-8)19-3/h4-6,12H,7H2,1-3H3,(H2,14,20)(H,16,17).
What are the key properties of 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid is sourced from PubChem (CID 84749604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).