2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid

C14H17N3O3S — CID 107806076

IUPAC2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-8(2)10(13(18)19)6-15-14(20)17-9-3-4-11-12(5-9)21-7-16-11/h3-5,7-8,10H,6H2,1-2H3,(H,18,19)(H2,15,17,20)
InChIKeyYCCUOYJSHGVGDL-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.77
Rot. Bonds5

About 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid

2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid (PubChem CID 107806076) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
PubChem CID107806076
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-8(2)10(13(18)19)6-15-14(20)17-9-3-4-11-12(5-9)21-7-16-11/h3-5,7-8,10H,6H2,1-2H3,(H,18,19)(H2,15,17,20)
InChIKeyYCCUOYJSHGVGDL-UHFFFAOYSA-N
XLogP2.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 103995980
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
CID 65217758

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid (CID 107806076) is 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)Nc1ccc2ncsc2c1)C(=O)O.
What is the InChIKey of 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is YCCUOYJSHGVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(2)10(13(18)19)6-15-14(20)17-9-3-4-11-12(5-9)21-7-16-11/h3-5,7-8,10H,6H2,1-2H3,(H,18,19)(H2,15,17,20).
What are the key properties of 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 107806076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).