4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid

C12H14N2O2S — CID 104680893

IUPAC4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
SMILESNCCC(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c13-6-5-8(12(15)16)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2,(H,15,16)
InChIKeyYHKAUKKJVYNQJX-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.89
Rot. Bonds5

About 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid

4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid (PubChem CID 104680893) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
PubChem CID104680893
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
SMILESNCCC(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c13-6-5-8(12(15)16)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2,(H,15,16)
InChIKeyYHKAUKKJVYNQJX-UHFFFAOYSA-N
XLogP1.89
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.89
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
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
3-(1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)propanoic acid
CID 104631531
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid?
The IUPAC name of 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid (CID 104680893) is 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid?
The canonical SMILES for 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid is NCCC(Cc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid?
The InChIKey is YHKAUKKJVYNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-6-5-8(12(15)16)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2,(H,15,16).
What are the key properties of 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid?
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid is sourced from PubChem (CID 104680893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).