(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid

C11H16N2O4S — CID 63292410

IUPAC(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
SMILESCC(Cc1cccs1)NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7(5-8-3-2-4-18-8)12-11(17)13-9(6-14)10(15)16/h2-4,7,9,14H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,9-/m0/s1
InChIKeyCKKHWRHSRFKHGT-NETXQHHPSA-N
MW272.33 g/mol
LogP0.42
Rot. Bonds6

About (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid

(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid (PubChem CID 63292410) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
PubChem CID63292410
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
SMILESCC(Cc1cccs1)NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7(5-8-3-2-4-18-8)12-11(17)13-9(6-14)10(15)16/h2-4,7,9,14H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,9-/m0/s1
InChIKeyCKKHWRHSRFKHGT-NETXQHHPSA-N
XLogP0.42
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171570
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65226264
1-(1-phenylbutyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 112820242
2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76994566
1-[2-(dimethylamino)-1-phenylethyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 78880248
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 115579833
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid (CID 63292410) is (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid is CC(Cc1cccs1)NC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is CKKHWRHSRFKHGT-NETXQHHPSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(5-8-3-2-4-18-8)12-11(17)13-9(6-14)10(15)16/h2-4,7,9,14H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid?
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63292410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).