(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride

C13H18ClN3OS — CID 119272637

IUPAC(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NCCc1nc2ccccc2s1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-2-9(14)13(17)15-8-7-12-16-10-5-3-4-6-11(10)18-12;/h3-6,9H,2,7-8,14H2,1H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyMYWNAVYKZBMPBL-FVGYRXGTSA-N
MW299.83 g/mol
LogP2.11
Rot. Bonds5

About (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride

(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride (PubChem CID 119272637) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
PubChem CID119272637
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NCCc1nc2ccccc2s1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-2-9(14)13(17)15-8-7-12-16-10-5-3-4-6-11(10)18-12;/h3-6,9H,2,7-8,14H2,1H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyMYWNAVYKZBMPBL-FVGYRXGTSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 119692188
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
CID 61247861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride (CID 119272637) is (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride is CC[C@H](N)C(=O)NCCc1nc2ccccc2s1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride?
The InChIKey is MYWNAVYKZBMPBL-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-2-9(14)13(17)15-8-7-12-16-10-5-3-4-6-11(10)18-12;/h3-6,9H,2,7-8,14H2,1H3,(H,15,17);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride?
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).