(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

C27H22F2N2O3S — CID 67402477

IUPAC(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cc(F)cc(F)c2)cs1
InChIInChI=1S/C27H22F2N2O3S/c28-20-11-18(12-21(29)14-20)22-8-4-5-9-23(22)24-16-35-25(31-24)15-30-27(34)19(13-26(32)33)10-17-6-2-1-3-7-17/h1-9,11-12,14,16,19H,10,13,15H2,(H,30,34)(H,32,33)/t19-/m1/s1
InChIKeyODXIHXBNQZVNQP-LJQANCHMSA-N
MW492.55 g/mol
LogP5.71
Rot. Bonds9

About (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 67402477) has the molecular formula C27H22F2N2O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID67402477
Molecular FormulaC27H22F2N2O3S
Molecular Weight492.55 g/mol
Exact Mass492.13
IUPAC Name(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cc(F)cc(F)c2)cs1
InChIInChI=1S/C27H22F2N2O3S/c28-20-11-18(12-21(29)14-20)22-8-4-5-9-23(22)24-16-35-25(31-24)15-30-27(34)19(13-26(32)33)10-17-6-2-1-3-7-17/h1-9,11-12,14,16,19H,10,13,15H2,(H,30,34)(H,32,33)/t19-/m1/s1
InChIKeyODXIHXBNQZVNQP-LJQANCHMSA-N
XLogP5.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (CID 67402477) is (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2-c2cc(F)cc(F)c2)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is ODXIHXBNQZVNQP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22F2N2O3S/c28-20-11-18(12-21(29)14-20)22-8-4-5-9-23(22)24-16-35-25(31-24)15-30-27(34)19(13-26(32)33)10-17-6-2-1-3-7-17/h1-9,11-12,14,16,19H,10,13,15H2,(H,30,34)(H,32,33)/t19-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[2-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 492.55 g/mol, XLogP of 5.71, 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-(3,5-difluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67402477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).