[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C24H26N2O4 — CID 9303832

IUPAC[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-17(23(28)26(24(2,3)4)16-18-10-6-5-7-11-18)29-22(27)15-14-21-25-19-12-8-9-13-20(19)30-21/h5-15,17H,16H2,1-4H3/b15-14+/t17-/m1/s1
InChIKeyBVZUQOYISJQCDN-IAOULYHDSA-N
MW406.48 g/mol
LogP4.60
Rot. Bonds6

About [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 9303832) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID9303832
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-17(23(28)26(24(2,3)4)16-18-10-6-5-7-11-18)29-22(27)15-14-21-25-19-12-8-9-13-20(19)30-21/h5-15,17H,16H2,1-4H3/b15-14+/t17-/m1/s1
InChIKeyBVZUQOYISJQCDN-IAOULYHDSA-N
XLogP4.60
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303876
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064965
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064963
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303872
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303939
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029329
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064991
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303658
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303671

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 9303832) is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is BVZUQOYISJQCDN-IAOULYHDSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17(23(28)26(24(2,3)4)16-18-10-6-5-7-11-18)29-22(27)15-14-21-25-19-12-8-9-13-20(19)30-21/h5-15,17H,16H2,1-4H3/b15-14+/t17-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 406.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 9303832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).