[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C24H27N3O3 — CID 7990495

IUPAC[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-17(20-8-6-5-7-9-20)16-26-23(28)18(2)30-24(29)21(15-25)14-19-10-12-22(13-11-19)27(3)4/h5-14,17-18H,16H2,1-4H3,(H,26,28)/b21-14+/t17-,18-/m0/s1
InChIKeyXQTRQXHJJGVMNV-VLRJIAOHSA-N
MW405.50 g/mol
LogP3.51
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 7990495) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID7990495
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-17(20-8-6-5-7-9-20)16-26-23(28)18(2)30-24(29)21(15-25)14-19-10-12-22(13-11-19)27(3)4/h5-14,17-18H,16H2,1-4H3,(H,26,28)/b21-14+/t17-,18-/m0/s1
InChIKeyXQTRQXHJJGVMNV-VLRJIAOHSA-N
XLogP3.51
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132972256
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581249
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990462
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132763638
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7567934
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 7990495) is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is C[C@H](OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is XQTRQXHJJGVMNV-VLRJIAOHSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(20-8-6-5-7-9-20)16-26-23(28)18(2)30-24(29)21(15-25)14-19-10-12-22(13-11-19)27(3)4/h5-14,17-18H,16H2,1-4H3,(H,26,28)/b21-14+/t17-,18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 405.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 7990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).