3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

C12H19NO3S — CID 103257619

IUPAC3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(O)CC(=O)O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-12(2,10-4-3-5-17-10)8-13-7-9(14)6-11(15)16/h3-5,9,13-14H,6-8H2,1-2H3,(H,15,16)
InChIKeyNYFCBVNSMGOVHB-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.45
Rot. Bonds7

About 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (PubChem CID 103257619) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
PubChem CID103257619
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(O)CC(=O)O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-12(2,10-4-3-5-17-10)8-13-7-9(14)6-11(15)16/h3-5,9,13-14H,6-8H2,1-2H3,(H,15,16)
InChIKeyNYFCBVNSMGOVHB-UHFFFAOYSA-N
XLogP1.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 140232779
2-[(3R,7R)-2-hydroxy-3-(2-thiophen-2-ylethylamino)-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 173770730
N-(2-hydroxy-4,4-dimethylpentyl)-4-thiophen-2-ylbutanamide
CID 60322343
Ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate
CID 64580091
4,4-Dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid
CID 65287244
2,2-Dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
CID 65297715
3-Hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid
CID 66000931
3-Hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 66001115
3-Hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid
CID 66002730
3-Hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 66003784
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 71972444
2-Methyl-2-(2-thiophen-2-ylethylamino)butanoic acid
CID 78969297

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (CID 103257619) is 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is CC(C)(CNCC(O)CC(=O)O)c1cccs1.
What is the InChIKey of 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The InChIKey is NYFCBVNSMGOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,10-4-3-5-17-10)8-13-7-9(14)6-11(15)16/h3-5,9,13-14H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.45, 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-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 103257619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).