3-(thiophen-2-ylmethylamino)propanoic acid

C8H11NO2S — CID 3308288

IUPAC3-(thiophen-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cccs1
InChIInChI=1S/C8H11NO2S/c10-8(11)3-4-9-6-7-2-1-5-12-7/h1-2,5,9H,3-4,6H2,(H,10,11)
InChIKeyCYGLWSITFHAWGG-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.31
Rot. Bonds5

About 3-(thiophen-2-ylmethylamino)propanoic acid

3-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 3308288) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID3308288
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(thiophen-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cccs1
InChIInChI=1S/C8H11NO2S/c10-8(11)3-4-9-6-7-2-1-5-12-7/h1-2,5,9H,3-4,6H2,(H,10,11)
InChIKeyCYGLWSITFHAWGG-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 98151
CID 98151
CID 3840043
CID 3840043
CID 17206465
CID 17206465
CID 4117885
CID 4117885
CID 5702373
CID 5702373
CID 16227560
CID 16227560
CID 50988795
CID 50988795
CID 686595
CID 686595
CID 11332886
CID 11332886
CID 51690905
CID 51690905
CID 54338349
CID 54338349
CID 152198782
CID 152198782

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-(thiophen-2-ylmethylamino)propanoic acid (CID 3308288) is 3-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(thiophen-2-ylmethylamino)propanoic acid is O=C(O)CCNCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is CYGLWSITFHAWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c10-8(11)3-4-9-6-7-2-1-5-12-7/h1-2,5,9H,3-4,6H2,(H,10,11).
What are the key properties of 3-(thiophen-2-ylmethylamino)propanoic acid?
3-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 185.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 3308288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).