(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 107826899

IUPAC(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@@H](CCO)C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O4S/c1-2-8(10-4-3-7-19-10)13-12(18)14-9(5-6-15)11(16)17/h3-4,7-9,15H,2,5-6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyGGMOLPXOXDWVOM-GKAPJAKFSA-N
MW286.35 g/mol
LogP1.33
Rot. Bonds7

About (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid

(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (PubChem CID 107826899) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
PubChem CID107826899
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@@H](CCO)C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O4S/c1-2-8(10-4-3-7-19-10)13-12(18)14-9(5-6-15)11(16)17/h3-4,7-9,15H,2,5-6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyGGMOLPXOXDWVOM-GKAPJAKFSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 107826912
(2S)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214
1-(1-hydroxy-4-methylpentan-2-yl)-3-(1-thiophen-2-ylpropyl)urea
CID 75383509
1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97233716
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005529
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
CID 62963797
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853749

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (CID 107826899) is (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid is CCC(NC(=O)N[C@@H](CCO)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is GGMOLPXOXDWVOM-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-8(10-4-3-7-19-10)13-12(18)14-9(5-6-15)11(16)17/h3-4,7-9,15H,2,5-6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107826899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).