4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid

C12H14N2O2S — CID 117379404

IUPAC4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(N)CCC(=O)O)ccc2s1
InChIInChI=1S/C12H14N2O2S/c1-7-14-10-6-8(2-4-11(10)17-7)9(13)3-5-12(15)16/h2,4,6,9H,3,5,13H2,1H3,(H,15,16)
InChIKeyJGXCPFCXJVBBFJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.47
Rot. Bonds4

About 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid

4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid (PubChem CID 117379404) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid
PubChem CID117379404
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(N)CCC(=O)O)ccc2s1
InChIInChI=1S/C12H14N2O2S/c1-7-14-10-6-8(2-4-11(10)17-7)9(13)3-5-12(15)16/h2,4,6,9H,3,5,13H2,1H3,(H,15,16)
InChIKeyJGXCPFCXJVBBFJ-UHFFFAOYSA-N
XLogP2.47
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid
CID 129379537
(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal
CID 89119132
4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 117407600
4-amino-4-quinolin-6-ylbutanoic acid
CID 84693454
5-heptan-3-yl-2-methyl-1,3-benzothiazole
CID 144683993
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate
CID 67555928
4-amino-4-(1-methoxyisoquinolin-7-yl)butanoic acid
CID 117404896
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
2-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)ethanol
CID 84699598

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid (CID 117379404) is 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid is Cc1nc2cc(C(N)CCC(=O)O)ccc2s1.
What is the InChIKey of 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid?
The InChIKey is JGXCPFCXJVBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-14-10-6-8(2-4-11(10)17-7)9(13)3-5-12(15)16/h2,4,6,9H,3,5,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid?
4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid is sourced from PubChem (CID 117379404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).