3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid

C12H19NO3S — CID 103257586

IUPAC3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
SMILESCOCC(NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2,10-5-4-6-17-10)8-13-9(7-16-3)11(14)15/h4-6,9,13H,7-8H2,1-3H3,(H,14,15)
InChIKeyROSXXKKGIKSLJN-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.71
Rot. Bonds7

About 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid

3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid (PubChem CID 103257586) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
PubChem CID103257586
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
SMILESCOCC(NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2,10-5-4-6-17-10)8-13-9(7-16-3)11(14)15/h4-6,9,13H,7-8H2,1-3H3,(H,14,15)
InChIKeyROSXXKKGIKSLJN-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
CID 115353516
2-amino-3-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)propanamide;hydrochloride
CID 120989918
3-methoxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 103235533
2-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetic acid
CID 103257602
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-phenylpropanamide
CID 78963148
(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527715
N-(2-methylpropyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanamide
CID 78963769
N-(3-methylbutyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanamide
CID 78963907
N-(2-methyl-2-thiophen-2-ylpropyl)pentan-3-amine
CID 80526217
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 103159686
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid (CID 103257586) is 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid is COCC(NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid?
The InChIKey is ROSXXKKGIKSLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,10-5-4-6-17-10)8-13-9(7-16-3)11(14)15/h4-6,9,13H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid?
3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid has a molecular weight of 257.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid is sourced from PubChem (CID 103257586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).