2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid

C13H20N2O3S — CID 115285250

IUPAC2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCC(CC)N(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-4-9(5-2)15(3)13(18)14-11(12(16)17)10-7-6-8-19-10/h6-9,11H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNJMJBIRRIBKXJQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.70
Rot. Bonds6

About 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid

2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115285250) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115285250
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCC(CC)N(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-4-9(5-2)15(3)13(18)14-11(12(16)17)10-7-6-8-19-10/h6-9,11H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNJMJBIRRIBKXJQ-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285276
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 106917229
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
2-[[cyclohexyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285149
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284115
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278919
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid (CID 115285250) is 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid is CCC(CC)N(C)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is NJMJBIRRIBKXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9(5-2)15(3)13(18)14-11(12(16)17)10-7-6-8-19-10/h6-9,11H,4-5H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).