(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid

C11H12N2O2S — CID 57034889

IUPAC(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
SMILESCc1ccc2sc(C[C@H](N)C(=O)O)nc2c1
InChIInChI=1S/C11H12N2O2S/c1-6-2-3-9-8(4-6)13-10(16-9)5-7(12)11(14)15/h2-4,7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyHPPYIEAZVNHAIL-ZETCQYMHSA-N
MW236.30 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid

(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 57034889) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID57034889
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
SMILESCc1ccc2sc(C[C@H](N)C(=O)O)nc2c1
InChIInChI=1S/C11H12N2O2S/c1-6-2-3-9-8(4-6)13-10(16-9)5-7(12)11(14)15/h2-4,7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyHPPYIEAZVNHAIL-ZETCQYMHSA-N
XLogP1.56
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
(2R)-2-amino-3-(5,6-dichloro-1,3-benzothiazol-2-yl)propanoic acid
CID 54325540
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
2-methoxy-1-(5-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 81079007
2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
CID 63066291
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
CID 79475451
2-amino-3-[5-methyl-4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116868145
2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
CID 167285810
2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55267483
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid (CID 57034889) is (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid is Cc1ccc2sc(C[C@H](N)C(=O)O)nc2c1.
What is the InChIKey of (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is HPPYIEAZVNHAIL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-6-2-3-9-8(4-6)13-10(16-9)5-7(12)11(14)15/h2-4,7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid?
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 57034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).