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

C9H12N2O4S — CID 66356513

IUPAC4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESO=C(Nc1ccsc1)NC(CCO)C(=O)O
InChIInChI=1S/C9H12N2O4S/c12-3-1-7(8(13)14)11-9(15)10-6-2-4-16-5-6/h2,4-5,7,12H,1,3H2,(H,13,14)(H2,10,11,15)
InChIKeyYOPYATOWDKJVCE-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.71
Rot. Bonds5

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

4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid (PubChem CID 66356513) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
PubChem CID66356513
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESO=C(Nc1ccsc1)NC(CCO)C(=O)O
InChIInChI=1S/C9H12N2O4S/c12-3-1-7(8(13)14)11-9(15)10-6-2-4-16-5-6/h2,4-5,7,12H,1,3H2,(H,13,14)(H2,10,11,15)
InChIKeyYOPYATOWDKJVCE-UHFFFAOYSA-N
XLogP0.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
4-hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 61244362
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66354816
2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid (CID 66356513) is 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid is O=C(Nc1ccsc1)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The InChIKey is YOPYATOWDKJVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-3-1-7(8(13)14)11-9(15)10-6-2-4-16-5-6/h2,4-5,7,12H,1,3H2,(H,13,14)(H2,10,11,15).
What are the key properties of 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66356513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).