2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid

C16H19BrN2O3S — CID 119192803

IUPAC2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C16H19BrN2O3S/c1-10(2)8-19(9-16(21)22)15(20)6-5-14-18-12-7-11(17)3-4-13(12)23-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyVIBTYMSNFASGDJ-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid

2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 119192803) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID119192803
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C16H19BrN2O3S/c1-10(2)8-19(9-16(21)22)15(20)6-5-14-18-12-7-11(17)3-4-13(12)23-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyVIBTYMSNFASGDJ-UHFFFAOYSA-N
XLogP3.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic 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

2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid
CID 119204946
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119236798
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119360477
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
CID 120615697
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[3-(2-methylphenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63064470
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 124700424
2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192893
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
CID 119413025

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid (CID 119192803) is 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is VIBTYMSNFASGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-10(2)8-19(9-16(21)22)15(20)6-5-14-18-12-7-11(17)3-4-13(12)23-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid?
2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 399.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).