2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid

C11H15NO3S — CID 11021047

IUPAC2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(CNC(CS)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-12-10(7-16)11(13)14/h2-5,10,12,16H,6-7H2,1H3,(H,13,14)
InChIKeyDMNGECSBKZDBJE-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.17
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid

2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid (PubChem CID 11021047) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid
PubChem CID11021047
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(CNC(CS)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-12-10(7-16)11(13)14/h2-5,10,12,16H,6-7H2,1H3,(H,13,14)
InChIKeyDMNGECSBKZDBJE-UHFFFAOYSA-N
XLogP1.17
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid (CID 11021047) is 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid is COc1ccc(CNC(CS)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The InChIKey is DMNGECSBKZDBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-12-10(7-16)11(13)14/h2-5,10,12,16H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 11021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).