4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

C26H24N2O6S — CID 91067709

IUPAC4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESC[C@](CNCc1ccccc1)(COc1cccc(-c2noc3ccsc23)c1)OC(=O)C=CC(=O)O
InChIInChI=1S/C26H24N2O6S/c1-26(33-23(31)11-10-22(29)30,16-27-15-18-6-3-2-4-7-18)17-32-20-9-5-8-19(14-20)24-25-21(34-28-24)12-13-35-25/h2-14,27H,15-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyXEMZUTHSYNQRPX-SANMLTNESA-N
MW492.55 g/mol
LogP4.67
Rot. Bonds11

About 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 91067709) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID91067709
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESC[C@](CNCc1ccccc1)(COc1cccc(-c2noc3ccsc23)c1)OC(=O)C=CC(=O)O
InChIInChI=1S/C26H24N2O6S/c1-26(33-23(31)11-10-22(29)30,16-27-15-18-6-3-2-4-7-18)17-32-20-9-5-8-19(14-20)24-25-21(34-28-24)12-13-35-25/h2-14,27H,15-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyXEMZUTHSYNQRPX-SANMLTNESA-N
XLogP4.67
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 91067709) is 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is C[C@](CNCc1ccccc1)(COc1cccc(-c2noc3ccsc23)c1)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is XEMZUTHSYNQRPX-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-26(33-23(31)11-10-22(29)30,16-27-15-18-6-3-2-4-7-18)17-32-20-9-5-8-19(14-20)24-25-21(34-28-24)12-13-35-25/h2-14,27H,15-17H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 492.55 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 91067709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).