tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate

C25H27N3O4 — CID 59170792

IUPACtert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
SMILESCOc1cc(/C=C/C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)ccc1-n1ccnc1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)23(19-8-6-5-7-9-19)27-22(29)13-11-18-10-12-20(21(16-18)31-4)28-15-14-26-17-28/h5-17,23H,1-4H3,(H,27,29)/b13-11+/t23-/m0/s1
InChIKeyLWQKWDXMJVKSFG-BWSGXRDBSA-N
MW433.51 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate (PubChem CID 59170792) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
PubChem CID59170792
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nametert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
SMILESCOc1cc(/C=C/C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)ccc1-n1ccnc1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)23(19-8-6-5-7-9-19)27-22(29)13-11-18-10-12-20(21(16-18)31-4)28-15-14-26-17-28/h5-17,23H,1-4H3,(H,27,29)/b13-11+/t23-/m0/s1
InChIKeyLWQKWDXMJVKSFG-BWSGXRDBSA-N
XLogP4.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate (CID 59170792) is tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate is COc1cc(/C=C/C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)ccc1-n1ccnc1.
What is the InChIKey of tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The InChIKey is LWQKWDXMJVKSFG-BWSGXRDBSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)23(19-8-6-5-7-9-19)27-22(29)13-11-18-10-12-20(21(16-18)31-4)28-15-14-26-17-28/h5-17,23H,1-4H3,(H,27,29)/b13-11+/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate has a molecular weight of 433.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate is sourced from PubChem (CID 59170792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).