(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid

C26H23N3O3S — CID 164618237

IUPAC(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1sc(Nc2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)nc1-c1ccccc1
InChIInChI=1S/C26H23N3O3S/c1-17-23(19-11-6-3-7-12-19)29-26(33-17)27-21-14-8-13-20(16-21)24(30)28-22(25(31)32)15-18-9-4-2-5-10-18/h2-14,16,22H,15H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyZASXVHUOCZOEEM-QFIPXVFZSA-N
MW457.56 g/mol
LogP5.29
Rot. Bonds8

About (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 164618237) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID164618237
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1sc(Nc2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)nc1-c1ccccc1
InChIInChI=1S/C26H23N3O3S/c1-17-23(19-11-6-3-7-12-19)29-26(33-17)27-21-14-8-13-20(16-21)24(30)28-22(25(31)32)15-18-9-4-2-5-10-18/h2-14,16,22H,15H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyZASXVHUOCZOEEM-QFIPXVFZSA-N
XLogP5.29
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]benzamide
CID 164623017
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-N-(2-oxopropyl)benzamide
CID 164624853
2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 108808375
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
N-[1-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4842765
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
N-(3,5-dimethylphenyl)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 53387374
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 164618237) is (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid is Cc1sc(Nc2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)nc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZASXVHUOCZOEEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17-23(19-11-6-3-7-12-19)29-26(33-17)27-21-14-8-13-20(16-21)24(30)28-22(25(31)32)15-18-9-4-2-5-10-18/h2-14,16,22H,15H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 457.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 164618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).