2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid

C11H16N2O3S — CID 113416393

IUPAC2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC(N)C(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-6(7(2)12)10(14)13-9(11(15)16)8-4-3-5-17-8/h3-7,9H,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMLYMLYQYAVZCOX-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.97
Rot. Bonds5

About 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid

2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 113416393) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID113416393
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC(N)C(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-6(7(2)12)10(14)13-9(11(15)16)8-4-3-5-17-8/h3-7,9H,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMLYMLYQYAVZCOX-UHFFFAOYSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

3-amino-N-(dithiophen-2-ylmethyl)-2-methylbutanamide;hydrochloride
CID 120501338
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278774
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-[(2-hydroxy-2-phenylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 115283749
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-phenylacetic acid
CID 115286894
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284115

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid (CID 113416393) is 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid is CC(N)C(C)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is MLYMLYQYAVZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(7(2)12)10(14)13-9(11(15)16)8-4-3-5-17-8/h3-7,9H,12H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid?
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113416393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).