(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid

C15H18N2O3S — CID 79009269

IUPAC(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(2)14(15(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyDIGVNWRQOQLCOH-CQSZACIVSA-N
MW306.39 g/mol
LogP2.45
Rot. Bonds6

About (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 79009269) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID79009269
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(2)14(15(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyDIGVNWRQOQLCOH-CQSZACIVSA-N
XLogP2.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119360477
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid (CID 79009269) is (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is DIGVNWRQOQLCOH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(2)14(15(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).