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

C22H20F2N2O5S — CID 151752193

IUPAC(3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid
SMILESCON(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2OC(F)F)cs1
InChIInChI=1S/C22H20F2N2O5S/c1-30-26(20(29)15(12-19(27)28)11-14-7-3-2-4-8-14)22-25-17(13-32-22)16-9-5-6-10-18(16)31-21(23)24/h2-10,13,15,21H,11-12H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyROUIHEFKQFOAOY-OAHLLOKOSA-N
MW462.47 g/mol
LogP4.64
Rot. Bonds10

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

(3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid (PubChem CID 151752193) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid
PubChem CID151752193
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name(3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid
SMILESCON(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2OC(F)F)cs1
InChIInChI=1S/C22H20F2N2O5S/c1-30-26(20(29)15(12-19(27)28)11-14-7-3-2-4-8-14)22-25-17(13-32-22)16-9-5-6-10-18(16)31-21(23)24/h2-10,13,15,21H,11-12H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyROUIHEFKQFOAOY-OAHLLOKOSA-N
XLogP4.64
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid (CID 151752193) is (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid is CON(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2OC(F)F)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid?
The InChIKey is ROUIHEFKQFOAOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-30-26(20(29)15(12-19(27)28)11-14-7-3-2-4-8-14)22-25-17(13-32-22)16-9-5-6-10-18(16)31-21(23)24/h2-10,13,15,21H,11-12H2,1H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid has a molecular weight of 462.47 g/mol, XLogP of 4.64, 10 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-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-methoxyamino]-4-oxobutanoic acid is sourced from PubChem (CID 151752193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).