methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate

C17H23NO5 — CID 94801002

IUPACmethyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)/C=C/c1cc(OC)cc(OC)c1)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-6-17(2,16(20)23-5)18-15(19)8-7-12-9-13(21-3)11-14(10-12)22-4/h7-11H,6H2,1-5H3,(H,18,19)/b8-7+/t17-/m0/s1
InChIKeyVOOZMCNHAZFTIM-OZSKJFCKSA-N
MW321.37 g/mol
LogP2.17
Rot. Bonds7

About methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate

methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate (PubChem CID 94801002) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate
PubChem CID94801002
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)/C=C/c1cc(OC)cc(OC)c1)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-6-17(2,16(20)23-5)18-15(19)8-7-12-9-13(21-3)11-14(10-12)22-4/h7-11H,6H2,1-5H3,(H,18,19)/b8-7+/t17-/m0/s1
InChIKeyVOOZMCNHAZFTIM-OZSKJFCKSA-N
XLogP2.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.17
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

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 8547339
(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
methyl (2S)-2-methyl-2-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]butanoate
CID 94798080
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77046869
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239
(E)-3-(3,5-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18169436
(E)-3-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonylphenyl)prop-2-enamide
CID 55612956
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate (CID 94801002) is methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate is CC[C@](C)(NC(=O)/C=C/c1cc(OC)cc(OC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate?
The InChIKey is VOOZMCNHAZFTIM-OZSKJFCKSA-N. The full InChI is InChI=1S/C17H23NO5/c1-6-17(2,16(20)23-5)18-15(19)8-7-12-9-13(21-3)11-14(10-12)22-4/h7-11H,6H2,1-5H3,(H,18,19)/b8-7+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate?
methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate has a molecular weight of 321.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate is sourced from PubChem (CID 94801002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).