3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid

C10H15NO3S — CID 103235571

IUPAC3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESO=C(O)CC(O)CNCCc1cccs1
InChIInChI=1S/C10H15NO3S/c12-8(6-10(13)14)7-11-4-3-9-2-1-5-15-9/h1-2,5,8,11-12H,3-4,6-7H2,(H,13,14)
InChIKeySWWBFNWHHNTUDD-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.72
Rot. Bonds7

About 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid

3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid (PubChem CID 103235571) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid
PubChem CID103235571
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESO=C(O)CC(O)CNCCc1cccs1
InChIInChI=1S/C10H15NO3S/c12-8(6-10(13)14)7-11-4-3-9-2-1-5-15-9/h1-2,5,8,11-12H,3-4,6-7H2,(H,13,14)
InChIKeySWWBFNWHHNTUDD-UHFFFAOYSA-N
XLogP0.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
CID 2732266
1-(2-Thiophen-2-ylethylamino)butan-2-ol
CID 13476299
2-{[2-(Thiophen-2-yl)ethyl]amino}acetic acid
CID 28888414
(3S,6R)-6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid
CID 68049684
6-Borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid
CID 77401370
2-hydroxy-N-(2-thiophen-2-ylethyl)butanediamide
CID 118271733
4-amino-2-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 118271736
(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid
CID 122364769
(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid
CID 139705392
(2S)-3-hydroxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 140232779
2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 149424640
2-[(3R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 149424641

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid (CID 103235571) is 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid is O=C(O)CC(O)CNCCc1cccs1.
What is the InChIKey of 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid?
The InChIKey is SWWBFNWHHNTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-8(6-10(13)14)7-11-4-3-9-2-1-5-15-9/h1-2,5,8,11-12H,3-4,6-7H2,(H,13,14).
What are the key properties of 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid?
3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid has a molecular weight of 229.30 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid is sourced from PubChem (CID 103235571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).