[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C17H20N2O3S — CID 8738726

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H20N2O3S/c1-11(16(21)19-17(2,3)4)22-15(20)10-9-14-18-12-7-5-6-8-13(12)23-14/h5-11H,1-4H3,(H,19,21)/b10-9+/t11-/m1/s1
InChIKeyRKRXBVTWHFDHEK-PBQZMEPESA-N
MW332.43 g/mol
LogP3.16
Rot. Bonds4

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8738726) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8738726
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H20N2O3S/c1-11(16(21)19-17(2,3)4)22-15(20)10-9-14-18-12-7-5-6-8-13(12)23-14/h5-11H,1-4H3,(H,19,21)/b10-9+/t11-/m1/s1
InChIKeyRKRXBVTWHFDHEK-PBQZMEPESA-N
XLogP3.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8952520
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905119
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527419
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527402
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527403

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8738726) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is RKRXBVTWHFDHEK-PBQZMEPESA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(16(21)19-17(2,3)4)22-15(20)10-9-14-18-12-7-5-6-8-13(12)23-14/h5-11H,1-4H3,(H,19,21)/b10-9+/t11-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 332.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8738726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).