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

C11H17NO2S — CID 65064587

IUPAC2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(C)s1
InChIInChI=1S/C11H17NO2S/c1-3-6-12(8-11(13)14)7-10-5-4-9(2)15-10/h4-5H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyHDIFWSYWIXCEFH-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.35
Rot. Bonds6

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

2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid (PubChem CID 65064587) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
PubChem CID65064587
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(C)s1
InChIInChI=1S/C11H17NO2S/c1-3-6-12(8-11(13)14)7-10-5-4-9(2)15-10/h4-5H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyHDIFWSYWIXCEFH-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
2-methyl-1-[(5-methylthiophen-2-yl)methyl-propylamino]propan-2-ol
CID 24714219
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
2-[N-[(5-methylthiophen-2-yl)methyl]anilino]acetic acid
CID 65059622
methyl 2-[(5-ethylthiophen-2-yl)methyl-propylamino]acetate
CID 62010972
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
2-[methyl-[2-(5-methylthiophen-2-yl)acetyl]amino]acetic acid
CID 115729823
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
N-ethyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 139526737
5-[[2-(dimethylamino)ethyl-propylamino]methyl]thiophene-2-carboxylic acid
CID 63377960
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid (CID 65064587) is 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1ccc(C)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The InChIKey is HDIFWSYWIXCEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-6-12(8-11(13)14)7-10-5-4-9(2)15-10/h4-5H,3,6-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid has a molecular weight of 227.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 65064587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).