[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H25NO6 — CID 8665701

IUPAC[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCc2ccccc2OC)cc(OC)c1
InChIInChI=1S/C22H25NO6/c1-15(22(25)23-14-17-7-5-6-8-20(17)28-4)29-21(24)10-9-16-11-18(26-2)13-19(12-16)27-3/h5-13,15H,14H2,1-4H3,(H,23,25)/b10-9+/t15-/m1/s1
InChIKeyQRPPRVKFLOVAQU-BOLDSZDNSA-N
MW399.44 g/mol
LogP2.97
Rot. Bonds9

About [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665701) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665701
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCc2ccccc2OC)cc(OC)c1
InChIInChI=1S/C22H25NO6/c1-15(22(25)23-14-17-7-5-6-8-20(17)28-4)29-21(24)10-9-16-11-18(26-2)13-19(12-16)27-3/h5-13,15H,14H2,1-4H3,(H,23,25)/b10-9+/t15-/m1/s1
InChIKeyQRPPRVKFLOVAQU-BOLDSZDNSA-N
XLogP2.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.97
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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Related Compounds

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384919
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665707
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55517677
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665701) is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCc2ccccc2OC)cc(OC)c1.
What is the InChIKey of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QRPPRVKFLOVAQU-BOLDSZDNSA-N. The full InChI is InChI=1S/C22H25NO6/c1-15(22(25)23-14-17-7-5-6-8-20(17)28-4)29-21(24)10-9-16-11-18(26-2)13-19(12-16)27-3/h5-13,15H,14H2,1-4H3,(H,23,25)/b10-9+/t15-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).