3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid

C11H16N2O3S — CID 61266982

IUPAC3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(N)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-11(2,12)10(16)13-7(6-9(14)15)8-4-3-5-17-8/h3-5,7H,6,12H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCCXHMRNEDOJFCC-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 61266982) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID61266982
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(N)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-11(2,12)10(16)13-7(6-9(14)15)8-4-3-5-17-8/h3-5,7H,6,12H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCCXHMRNEDOJFCC-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 62794621
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
CID 119357780
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 61266982) is 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid is CC(C)(N)C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is CCXHMRNEDOJFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,12)10(16)13-7(6-9(14)15)8-4-3-5-17-8/h3-5,7H,6,12H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 61266982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).