(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid

C12H12N2O2S — CID 54261946

IUPAC(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c13-10(12(15)16)7-8-1-3-9(4-2-8)11-14-5-6-17-11/h1-6,10H,7,13H2,(H,15,16)/t10-/m0/s1
InChIKeyREDIIKCRSSJCRD-JTQLQIEISA-N
MW248.31 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid (PubChem CID 54261946) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid
PubChem CID54261946
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c13-10(12(15)16)7-8-1-3-9(4-2-8)11-14-5-6-17-11/h1-6,10H,7,13H2,(H,15,16)/t10-/m0/s1
InChIKeyREDIIKCRSSJCRD-JTQLQIEISA-N
XLogP1.76
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid (CID 54261946) is (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The InChIKey is REDIIKCRSSJCRD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-10(12(15)16)7-8-1-3-9(4-2-8)11-14-5-6-17-11/h1-6,10H,7,13H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid has a molecular weight of 248.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1,3-thiazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 54261946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).