(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid

C11H11NO2S — CID 54520347

IUPAC(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid
SMILESC[C@H](Nc1csc2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/t7-/m0/s1
InChIKeyYPJJGMCMOHDOFZ-ZETCQYMHSA-N
MW221.28 g/mol
LogP2.79
Rot. Bonds3

About (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid

(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid (PubChem CID 54520347) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid
PubChem CID54520347
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid
SMILESC[C@H](Nc1csc2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/t7-/m0/s1
InChIKeyYPJJGMCMOHDOFZ-ZETCQYMHSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid (CID 54520347) is (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid is C[C@H](Nc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The InChIKey is YPJJGMCMOHDOFZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid?
(2S)-2-(1-benzothiophen-3-ylamino)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophen-3-ylamino)propanoic acid is sourced from PubChem (CID 54520347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).