(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

C27H23FN2O3S — CID 68628814

IUPAC(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cccc(F)c2)cs1
InChIInChI=1S/C27H23FN2O3S/c28-21-10-6-9-19(14-21)22-11-4-5-12-23(22)24-17-34-25(30-24)16-29-27(33)20(15-26(31)32)13-18-7-2-1-3-8-18/h1-12,14,17,20H,13,15-16H2,(H,29,33)(H,31,32)/t20-/m1/s1
InChIKeyWWDVLMSWDJUKMJ-HXUWFJFHSA-N
MW474.56 g/mol
LogP5.57
Rot. Bonds9

About (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 68628814) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID68628814
Molecular FormulaC27H23FN2O3S
Molecular Weight474.56 g/mol
Exact Mass474.14
IUPAC Name(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cccc(F)c2)cs1
InChIInChI=1S/C27H23FN2O3S/c28-21-10-6-9-19(14-21)22-11-4-5-12-23(22)24-17-34-25(30-24)16-29-27(33)20(15-26(31)32)13-18-7-2-1-3-8-18/h1-12,14,17,20H,13,15-16H2,(H,29,33)(H,31,32)/t20-/m1/s1
InChIKeyWWDVLMSWDJUKMJ-HXUWFJFHSA-N
XLogP5.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 67402179
(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
CID 142709535
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67415047
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965
3-(3-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 51081125
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209870
(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87391069
1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62543515
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (CID 68628814) is (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cccc(F)c2)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is WWDVLMSWDJUKMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c28-21-10-6-9-19(14-21)22-11-4-5-12-23(22)24-17-34-25(30-24)16-29-27(33)20(15-26(31)32)13-18-7-2-1-3-8-18/h1-12,14,17,20H,13,15-16H2,(H,29,33)(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 68628814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).