[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C25H25NO5 — CID 9384919

IUPAC[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)O[C@@H](C)C(=O)NCc3ccccc3OC)ccc2c1
InChIInChI=1S/C25H25NO5/c1-17(25(28)26-16-21-6-4-5-7-23(21)30-3)31-24(27)13-9-18-8-10-20-15-22(29-2)12-11-19(20)14-18/h4-15,17H,16H2,1-3H3,(H,26,28)/b13-9+/t17-/m0/s1
InChIKeyBLDMMCNAHMJZAC-VEMDQMBVSA-N
MW419.48 g/mol
LogP4.12
Rot. Bonds8

About [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 9384919) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID9384919
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)O[C@@H](C)C(=O)NCc3ccccc3OC)ccc2c1
InChIInChI=1S/C25H25NO5/c1-17(25(28)26-16-21-6-4-5-7-23(21)30-3)31-24(27)13-9-18-8-10-20-15-22(29-2)12-11-19(20)14-18/h4-15,17H,16H2,1-3H3,(H,26,28)/b13-9+/t17-/m0/s1
InChIKeyBLDMMCNAHMJZAC-VEMDQMBVSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.12
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

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665701
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(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] 2,5-dimethoxybenzoate
CID 55421267
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384903
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55517677
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384914
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 9384919) is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)O[C@@H](C)C(=O)NCc3ccccc3OC)ccc2c1.
What is the InChIKey of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is BLDMMCNAHMJZAC-VEMDQMBVSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(25(28)26-16-21-6-4-5-7-23(21)30-3)31-24(27)13-9-18-8-10-20-15-22(29-2)12-11-19(20)14-18/h4-15,17H,16H2,1-3H3,(H,26,28)/b13-9+/t17-/m0/s1.
What are the key properties of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 9384919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).