3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid

C13H19NO3S — CID 79475565

IUPAC3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)CCc1cccs1
InChIInChI=1S/C13H19NO3S/c1-10(9-13(16)17)8-12(15)14(2)6-5-11-4-3-7-18-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyCLPKFQXUWKFPBM-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.25
Rot. Bonds7

About 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid

3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid (PubChem CID 79475565) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
PubChem CID79475565
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)CCc1cccs1
InChIInChI=1S/C13H19NO3S/c1-10(9-13(16)17)8-12(15)14(2)6-5-11-4-3-7-18-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyCLPKFQXUWKFPBM-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
(3S)-3-(aminomethyl)-N,5-dimethyl-N-(2-thiophen-2-ylethyl)hexanamide
CID 79493813
2-[2-[methyl(2-thiophen-2-ylethyl)amino]-2-oxoethoxy]acetic acid
CID 79476518
4-amino-N-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 79494506
5-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965242
3-methyl-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoic acid
CID 62966262
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957
N-methyl-3-sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 107032192
2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487976
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-amino-N-methyl-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 79494111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid (CID 79475565) is 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)CCc1cccs1.
What is the InChIKey of 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid?
The InChIKey is CLPKFQXUWKFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(9-13(16)17)8-12(15)14(2)6-5-11-4-3-7-18-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid?
3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 79475565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).