3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid

C12H18N2O3S — CID 60986769

IUPAC3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-13(5-3-12(16)17)8-11(15)14(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,16,17)
InChIKeyGFEIXMZUFAVEHK-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.11
Rot. Bonds7

About 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid

3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 60986769) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID60986769
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-13(5-3-12(16)17)8-11(15)14(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,16,17)
InChIKeyGFEIXMZUFAVEHK-UHFFFAOYSA-N
XLogP1.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
2-(ethylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60685569
2-[azetidin-3-yl(methyl)amino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 66186907
3-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61435483
2-(tert-butylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 112723558
2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid
CID 61197925

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid (CID 60986769) is 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid is CN(CCC(=O)O)CC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is GFEIXMZUFAVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-13(5-3-12(16)17)8-11(15)14(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 60986769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).