3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C13H19NO5S — CID 174778343

IUPAC3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CNC(CS)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-17-8-4-11(18-2)9(12(5-8)19-3)6-14-10(7-20)13(15)16/h4-5,10,14,20H,6-7H2,1-3H3,(H,15,16)
InChIKeyHFYQYZJEBWRMCT-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.18
Rot. Bonds8

About 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 174778343) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID174778343
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CNC(CS)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-17-8-4-11(18-2)9(12(5-8)19-3)6-14-10(7-20)13(15)16/h4-5,10,14,20H,6-7H2,1-3H3,(H,15,16)
InChIKeyHFYQYZJEBWRMCT-UHFFFAOYSA-N
XLogP1.18
TPSA77.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 11370772
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
N-ethyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanamide
CID 43399013
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
3-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463232
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 174778343) is 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(OC)c(CNC(CS)C(=O)O)c(OC)c1.
What is the InChIKey of 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is HFYQYZJEBWRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-17-8-4-11(18-2)9(12(5-8)19-3)6-14-10(7-20)13(15)16/h4-5,10,14,20H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 174778343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).