methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate

C11H17NO2S — CID 138964353

IUPACmethyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate
SMILESCC[C@@H](NCc1cc(C)cs1)C(=O)OC
InChIInChI=1S/C11H17NO2S/c1-4-10(11(13)14-3)12-6-9-5-8(2)7-15-9/h5,7,10,12H,4,6H2,1-3H3/t10-/m1/s1
InChIKeyKEHDKXDPNVVDKJ-SNVBAGLBSA-N
MW227.33 g/mol
LogP2.10
Rot. Bonds5

About methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate

methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate (PubChem CID 138964353) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate
PubChem CID138964353
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate
SMILESCC[C@@H](NCc1cc(C)cs1)C(=O)OC
InChIInChI=1S/C11H17NO2S/c1-4-10(11(13)14-3)12-6-9-5-8(2)7-15-9/h5,7,10,12H,4,6H2,1-3H3/t10-/m1/s1
InChIKeyKEHDKXDPNVVDKJ-SNVBAGLBSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate?
The IUPAC name of methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate (CID 138964353) is methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate?
The canonical SMILES for methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate is CC[C@@H](NCc1cc(C)cs1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate?
The InChIKey is KEHDKXDPNVVDKJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-10(11(13)14-3)12-6-9-5-8(2)7-15-9/h5,7,10,12H,4,6H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate?
methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate has a molecular weight of 227.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-methylthiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 138964353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).