2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C22H23F3N4O4S — CID 122625121

IUPAC2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(C)(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,29-18(30)15(26)12-32-11-13-6-4-3-5-7-13)19(31)28-20-27-16-9-8-14(10-17(16)34-20)33-22(23,24)25/h3-10,15H,11-12,26H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m0/s1
InChIKeyODZCENXHBRTJMN-HNNXBMFYSA-N
MW496.51 g/mol
LogP3.57
Rot. Bonds9

About 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 122625121) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID122625121
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(C)(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,29-18(30)15(26)12-32-11-13-6-4-3-5-7-13)19(31)28-20-27-16-9-8-14(10-17(16)34-20)33-22(23,24)25/h3-10,15H,11-12,26H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m0/s1
InChIKeyODZCENXHBRTJMN-HNNXBMFYSA-N
XLogP3.57
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625076
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122624971
(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
CID 140841566
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
CID 122624856
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 122625121) is 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is CC(C)(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is ODZCENXHBRTJMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-21(2,29-18(30)15(26)12-32-11-13-6-4-3-5-7-13)19(31)28-20-27-16-9-8-14(10-17(16)34-20)33-22(23,24)25/h3-10,15H,11-12,26H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 496.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 122625121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).