3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

C12H19NO2S — CID 115220368

IUPAC3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCC(C)(C)CC(=O)O
InChIInChI=1S/C12H19NO2S/c1-9-4-5-16-10(9)7-13-8-12(2,3)6-11(14)15/h4-5,13H,6-8H2,1-3H3,(H,14,15)
InChIKeyPTBBFHXEFTYGMP-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.65
Rot. Bonds6

About 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (PubChem CID 115220368) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
PubChem CID115220368
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCC(C)(C)CC(=O)O
InChIInChI=1S/C12H19NO2S/c1-9-4-5-16-10(9)7-13-8-12(2,3)6-11(14)15/h4-5,13H,6-8H2,1-3H3,(H,14,15)
InChIKeyPTBBFHXEFTYGMP-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylthiophen-2-yl)methylamino]-2-phenylpropan-2-ol
CID 78956096
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid
CID 115220342
4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220317
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894827
N-[2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]thiophen-3-yl]acetamide
CID 115359068
2-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 119280432
4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid
CID 115220330
2-amino-N-[(3-methylthiophen-2-yl)methyl]-2-phenylpropanamide;hydrochloride
CID 120588017

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (CID 115220368) is 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is Cc1ccsc1CNCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The InChIKey is PTBBFHXEFTYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-4-5-16-10(9)7-13-8-12(2,3)6-11(14)15/h4-5,13H,6-8H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 115220368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).