3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid

C14H17N3O3S — CID 122019319

IUPAC3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-9(17(2)14(20)15-8-7-12(18)19)13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeySOBVXYSPKMRIOX-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.47
Rot. Bonds5

About 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid

3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122019319) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122019319
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-9(17(2)14(20)15-8-7-12(18)19)13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeySOBVXYSPKMRIOX-UHFFFAOYSA-N
XLogP2.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
CID 94515003
N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9469050
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea
CID 95084873
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid (CID 122019319) is 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid is CC(c1nc2ccccc2s1)N(C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is SOBVXYSPKMRIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9(17(2)14(20)15-8-7-12(18)19)13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid?
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).