3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid

C14H16N2O3S — CID 43360732

IUPAC3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S/c1-9(8-14(18)19)15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyDVVMZQUYKRHOPH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.21
Rot. Bonds6

About 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid

3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid (PubChem CID 43360732) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
PubChem CID43360732
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S/c1-9(8-14(18)19)15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyDVVMZQUYKRHOPH-UHFFFAOYSA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide
CID 120613503
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
3-amino-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-3-phenylpropanamide
CID 119954224
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid (CID 43360732) is 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid?
The InChIKey is DVVMZQUYKRHOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(8-14(18)19)15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid?
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43360732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).