4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid

C12H19NO3S — CID 82314515

IUPAC4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-9(13-7-3-6-11(14)15)12(16)10-5-4-8-17-10/h4-5,8-9,12-13,16H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyNELSRVSNXVTSEF-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.01
Rot. Bonds8

About 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid

4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid (PubChem CID 82314515) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid
PubChem CID82314515
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-9(13-7-3-6-11(14)15)12(16)10-5-4-8-17-10/h4-5,8-9,12-13,16H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyNELSRVSNXVTSEF-UHFFFAOYSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.01
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-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
CID 82312568
2-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]hexanoic acid
CID 82314525
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
methyl 4-(1-thiophen-2-ylbutylamino)butanoate
CID 54962891
2-(pentylamino)-1-thiophen-2-ylpropan-1-ol
CID 82314420
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid (CID 82314515) is 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid is CCC(NCCCC(=O)O)C(O)c1cccs1.
What is the InChIKey of 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid?
The InChIKey is NELSRVSNXVTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-9(13-7-3-6-11(14)15)12(16)10-5-4-8-17-10/h4-5,8-9,12-13,16H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid?
4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid is sourced from PubChem (CID 82314515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).