2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid

C11H16ClNO2S — CID 79428007

IUPAC2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-8(2)4-13(6-11(14)15)5-10-3-9(12)7-16-10/h3,7-8H,4-6H2,1-2H3,(H,14,15)
InChIKeyODCSCSKPIDKSTK-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.94
Rot. Bonds6

About 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid

2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 79428007) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID79428007
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-8(2)4-13(6-11(14)15)5-10-3-9(12)7-16-10/h3,7-8H,4-6H2,1-2H3,(H,14,15)
InChIKeyODCSCSKPIDKSTK-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
CID 79427127
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 79426680
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 79428121
2-[(4,5-dibromofuran-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 65063813
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
2-[(3-methyl-1,2-oxazol-5-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064169
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228319
2-[ethyl(2-methylpropyl)amino]acetic acid
CID 43273893
2-[2-methylpropyl-[(2-methylpyrimidin-4-yl)methyl]amino]acetic acid
CID 115529611
2-[2-methylpropyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]acetic acid
CID 63065042

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid (CID 79428007) is 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)Cc1cc(Cl)cs1.
What is the InChIKey of 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is ODCSCSKPIDKSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8(2)4-13(6-11(14)15)5-10-3-9(12)7-16-10/h3,7-8H,4-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 261.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 79428007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).