3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid

C13H20N2O3S — CID 65218687

IUPAC3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)8-15-13(18)14-6-5-10-4-3-7-19-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOFEDYPURNZQNNY-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.95
Rot. Bonds7

About 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid

3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid (PubChem CID 65218687) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
PubChem CID65218687
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)8-15-13(18)14-6-5-10-4-3-7-19-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOFEDYPURNZQNNY-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid with MolForge

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Related Compounds

3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
1-(2-hydroxypentyl)-3-(2-thiophen-2-ylethyl)urea
CID 111120759
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
(2R)-2-phenyl-2-(2-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61189678
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)urea
CID 111440752
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 124608254
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 62934552
4-amino-3,3-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157405

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid (CID 65218687) is 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)NCCc1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is OFEDYPURNZQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)8-15-13(18)14-6-5-10-4-3-7-19-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65218687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).