methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate

C9H13NO2S — CID 43228547

IUPACmethyl (2S)-2-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1cccs1
InChIInChI=1S/C9H13NO2S/c1-7(9(11)12-2)10-6-8-4-3-5-13-8/h3-5,7,10H,6H2,1-2H3/t7-/m0/s1
InChIKeyKPRBTQGLSGXDKN-ZETCQYMHSA-N
MW199.28 g/mol
LogP1.40
Rot. Bonds4

About methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate

methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate (PubChem CID 43228547) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(thiophen-2-ylmethylamino)propanoate
PubChem CID43228547
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namemethyl (2S)-2-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1cccs1
InChIInChI=1S/C9H13NO2S/c1-7(9(11)12-2)10-6-8-4-3-5-13-8/h3-5,7,10H,6H2,1-2H3/t7-/m0/s1
InChIKeyKPRBTQGLSGXDKN-ZETCQYMHSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate (CID 43228547) is methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate is COC(=O)[C@H](C)NCc1cccs1.
What is the InChIKey of methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate?
The InChIKey is KPRBTQGLSGXDKN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(9(11)12-2)10-6-8-4-3-5-13-8/h3-5,7,10H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate?
methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate has a molecular weight of 199.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate is sourced from PubChem (CID 43228547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).