tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate

C26H35N3O4 — CID 54421856

IUPACtert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NCC=CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-20(2)24(25(31)33-26(3,4)5)28-14-6-9-23(30)32-17-7-8-21-10-12-22(13-11-21)18-29-16-15-27-19-29/h6-13,15-16,19-20,24,28H,14,17-18H2,1-5H3/t24-/m1/s1
InChIKeyWBJKPEXKFGLNDD-XMMPIXPASA-N
MW453.58 g/mol
LogP4.00
Rot. Bonds11

About tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate

tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate (PubChem CID 54421856) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
PubChem CID54421856
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NCC=CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-20(2)24(25(31)33-26(3,4)5)28-14-6-9-23(30)32-17-7-8-21-10-12-22(13-11-21)18-29-16-15-27-19-29/h6-13,15-16,19-20,24,28H,14,17-18H2,1-5H3/t24-/m1/s1
InChIKeyWBJKPEXKFGLNDD-XMMPIXPASA-N
XLogP4.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate (CID 54421856) is tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate is CC(C)[C@@H](NCC=CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate?
The InChIKey is WBJKPEXKFGLNDD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O4/c1-20(2)24(25(31)33-26(3,4)5)28-14-6-9-23(30)32-17-7-8-21-10-12-22(13-11-21)18-29-16-15-27-19-29/h6-13,15-16,19-20,24,28H,14,17-18H2,1-5H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate?
tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate has a molecular weight of 453.58 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 54421856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).