(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid

C20H20N2O3S — CID 119243708

IUPAC(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O3S/c1-13(18(23)24)21-19(25)20(2,14-8-4-3-5-9-14)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H,21,25)(H,23,24)/t13-,20?/m1/s1
InChIKeySTLMWECTHBNYQK-CRIUFTBBSA-N
MW368.46 g/mol
LogP3.39
Rot. Bonds6

About (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid

(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid (PubChem CID 119243708) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
PubChem CID119243708
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O3S/c1-13(18(23)24)21-19(25)20(2,14-8-4-3-5-9-14)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H,21,25)(H,23,24)/t13-,20?/m1/s1
InChIKeySTLMWECTHBNYQK-CRIUFTBBSA-N
XLogP3.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974223
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974292
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide
CID 55556956

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid (CID 119243708) is (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid is C[C@@H](NC(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid?
The InChIKey is STLMWECTHBNYQK-CRIUFTBBSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13(18(23)24)21-19(25)20(2,14-8-4-3-5-9-14)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H,21,25)(H,23,24)/t13-,20?/m1/s1.
What are the key properties of (2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid?
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.39, 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)-2-methyl-2-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 119243708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).