(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid

C15H17BrN2O3S — CID 119360477

IUPAC(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C15H17BrN2O3S/c1-8(2)14(15(20)21)18-12(19)5-6-13-17-10-7-9(16)3-4-11(10)22-13/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyBUWYZVQHQQLJLO-AWEZNQCLSA-N
MW385.28 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 119360477) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID119360477
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C15H17BrN2O3S/c1-8(2)14(15(20)21)18-12(19)5-6-13-17-10-7-9(16)3-4-11(10)22-13/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyBUWYZVQHQQLJLO-AWEZNQCLSA-N
XLogP3.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
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]hexanoic acid
CID 120615697
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192803
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid
CID 119204946
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
CID 119537619
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid (CID 119360477) is (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is BUWYZVQHQQLJLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-8(2)14(15(20)21)18-12(19)5-6-13-17-10-7-9(16)3-4-11(10)22-13/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 385.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).