(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride

C10H11ClN2O2S — CID 155669952

IUPAC(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
SMILESCl.N[C@H](Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C10H10N2O2S.ClH/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9;/h1-4,6H,5,11H2,(H,13,14);1H/t6-;/m1./s1
InChIKeyBWLYFKNQAGZYKX-FYZOBXCZSA-N
MW258.73 g/mol
LogP1.67
Rot. Bonds3

About (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride

(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride (PubChem CID 155669952) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
PubChem CID155669952
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
SMILESCl.N[C@H](Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C10H10N2O2S.ClH/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9;/h1-4,6H,5,11H2,(H,13,14);1H/t6-;/m1./s1
InChIKeyBWLYFKNQAGZYKX-FYZOBXCZSA-N
XLogP1.67
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
(2R)-2-amino-3-(5,6-dichloro-1,3-benzothiazol-2-yl)propanoic acid
CID 54325540
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride (CID 155669952) is (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride is Cl.N[C@H](Cc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride?
The InChIKey is BWLYFKNQAGZYKX-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H10N2O2S.ClH/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9;/h1-4,6H,5,11H2,(H,13,14);1H/t6-;/m1./s1.
What are the key properties of (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride?
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride has a molecular weight of 258.73 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 155669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).