ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate

C23H28N2O4 — CID 70071439

IUPACethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate
SMILESC=C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C23H28N2O4/c1-6-28-21(26)16(2)14-19(17-10-8-7-9-11-17)18-12-13-20(24-15-18)25-22(27)29-23(3,4)5/h7-13,15,19H,2,6,14H2,1,3-5H3,(H,24,25,27)
InChIKeyJFQOYQDPUZCVNG-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.07
Rot. Bonds7

About ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate

ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate (PubChem CID 70071439) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate
PubChem CID70071439
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate
SMILESC=C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C23H28N2O4/c1-6-28-21(26)16(2)14-19(17-10-8-7-9-11-17)18-12-13-20(24-15-18)25-22(27)29-23(3,4)5/h7-13,15,19H,2,6,14H2,1,3-5H3,(H,24,25,27)
InChIKeyJFQOYQDPUZCVNG-UHFFFAOYSA-N
XLogP5.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.07
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

tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 125456291
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate
CID 54234832
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 56929944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate?
The IUPAC name of ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate (CID 70071439) is ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate is C=C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate?
The InChIKey is JFQOYQDPUZCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-6-28-21(26)16(2)14-19(17-10-8-7-9-11-17)18-12-13-20(24-15-18)25-22(27)29-23(3,4)5/h7-13,15,19H,2,6,14H2,1,3-5H3,(H,24,25,27).
What are the key properties of ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate?
ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate has a molecular weight of 396.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate is sourced from PubChem (CID 70071439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).