2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid

C12H19NO2S — CID 65063855

IUPAC2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)CC(C)C)s1
InChIInChI=1S/C12H19NO2S/c1-9(2)6-13(8-12(14)15)7-11-5-4-10(3)16-11/h4-5,9H,6-8H2,1-3H3,(H,14,15)
InChIKeyWGVJGKOPZIWNKO-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.60
Rot. Bonds6

About 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid

2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid (PubChem CID 65063855) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
PubChem CID65063855
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)CC(C)C)s1
InChIInChI=1S/C12H19NO2S/c1-9(2)6-13(8-12(14)15)7-11-5-4-10(3)16-11/h4-5,9H,6-8H2,1-3H3,(H,14,15)
InChIKeyWGVJGKOPZIWNKO-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 24713261
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
CID 24714016
(1R)-2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163253
2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 79428007
2-[N-[(5-methylthiophen-2-yl)methyl]anilino]acetic acid
CID 65059622
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878
2-[(4,5-dibromofuran-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 65063813
2-[(3-methyl-1,2-oxazol-5-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064169
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
2-[methyl-[2-(5-methylthiophen-2-yl)acetyl]amino]acetic acid
CID 115729823
2-[2-methylpropyl-[(2-methylpyrimidin-4-yl)methyl]amino]acetic acid
CID 115529611

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid (CID 65063855) is 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)CC(C)C)s1.
What is the InChIKey of 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The InChIKey is WGVJGKOPZIWNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(2)6-13(8-12(14)15)7-11-5-4-10(3)16-11/h4-5,9H,6-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid has a molecular weight of 241.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 65063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).