(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C27H23ClFN3O4S — CID 53253113

IUPAC(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ncc(-c2ccc(Cl)cc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F
InChIInChI=1S/C27H23ClFN3O4S/c1-32(26(35)17(12-24(33)34)10-16-6-4-3-5-7-16)27-31-23(15-37-27)21-13-19(28)8-9-20(21)18-11-22(29)25(36-2)30-14-18/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyQTHUUEOSCUZYCM-QGZVFWFLSA-N
MW540.02 g/mol
LogP5.97
Rot. Bonds9

About (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 53253113) has the molecular formula C27H23ClFN3O4S and a molecular weight of 540.02 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID53253113
Molecular FormulaC27H23ClFN3O4S
Molecular Weight540.02 g/mol
Exact Mass539.11
IUPAC Name(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ncc(-c2ccc(Cl)cc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F
InChIInChI=1S/C27H23ClFN3O4S/c1-32(26(35)17(12-24(33)34)10-16-6-4-3-5-7-16)27-31-23(15-37-27)21-13-19(28)8-9-20(21)18-11-22(29)25(36-2)30-14-18/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyQTHUUEOSCUZYCM-QGZVFWFLSA-N
XLogP5.97
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 53253113) is (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ncc(-c2ccc(Cl)cc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is QTHUUEOSCUZYCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S/c1-32(26(35)17(12-24(33)34)10-16-6-4-3-5-7-16)27-31-23(15-37-27)21-13-19(28)8-9-20(21)18-11-22(29)25(36-2)30-14-18/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,33,34)/t17-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 540.02 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[5-chloro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).