4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 61475780

IUPAC4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1ccsc1)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)13-12(18)14-10(2-4-15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCEROOPKKWDMZKV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.81
Rot. Bonds7

About 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid

4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 61475780) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID61475780
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1ccsc1)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)13-12(18)14-10(2-4-15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCEROOPKKWDMZKV-UHFFFAOYSA-N
XLogP0.81
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
4-hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 61244362
2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114746

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 61475780) is 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(Cc1ccsc1)NC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is CEROOPKKWDMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)13-12(18)14-10(2-4-15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61475780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).