2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid

C17H21N3O4S — CID 78030802

IUPAC2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)c1ccc2ncsc2c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-9(16(23)24)19-15(22)13(17(2,3)4)20-14(21)10-5-6-11-12(7-10)25-8-18-11/h5-9,13H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyUVWBNSYGDBWKRN-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.03
Rot. Bonds5

About 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid

2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 78030802) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID78030802
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)c1ccc2ncsc2c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-9(16(23)24)19-15(22)13(17(2,3)4)20-14(21)10-5-6-11-12(7-10)25-8-18-11/h5-9,13H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyUVWBNSYGDBWKRN-UHFFFAOYSA-N
XLogP2.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
N-(1-hydroxy-4-methylpentan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103782331
N-(1-hydroxy-4-methylpentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 61245318
N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 123428608
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
CID 107829741
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid (CID 78030802) is 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)c1ccc2ncsc2c1)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is UVWBNSYGDBWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-9(16(23)24)19-15(22)13(17(2,3)4)20-14(21)10-5-6-11-12(7-10)25-8-18-11/h5-9,13H,1-4H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid?
2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 78030802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).