4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid

C11H16N2O3S — CID 113279358

IUPAC4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(N)c1cccs1)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(5-9(14)15)6-13-11(16)10(12)8-3-2-4-17-8/h2-4,7,10H,5-6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyCEWIQAAGZHBPRO-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.97
Rot. Bonds6

About 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid

4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid (PubChem CID 113279358) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
PubChem CID113279358
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(N)c1cccs1)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(5-9(14)15)6-13-11(16)10(12)8-3-2-4-17-8/h2-4,7,10H,5-6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyCEWIQAAGZHBPRO-UHFFFAOYSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-methylbutyl)-2-thiophen-2-ylacetamide
CID 115287191
2-amino-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115285812
2-amino-N-[(2R)-2-hydroxypropyl]-2-thiophen-2-ylacetamide
CID 107221006
4-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 81073197
2-amino-N-(2-methoxypropyl)-2-thiophen-2-ylacetamide
CID 102695079
2-amino-N-(5-hydroxy-4-methylpentyl)-2-thiophen-2-ylacetamide
CID 106161199
2-amino-N-(3-phenylbutyl)-2-thiophen-2-ylacetamide
CID 115287214
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 81069049
2-amino-N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115286053
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017
2-amino-N-(1,3-dihydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287404
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid (CID 113279358) is 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid is CC(CNC(=O)C(N)c1cccs1)CC(=O)O.
What is the InChIKey of 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is CEWIQAAGZHBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(5-9(14)15)6-13-11(16)10(12)8-3-2-4-17-8/h2-4,7,10H,5-6,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113279358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).