methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate

C22H25NO5 — CID 139882557

IUPACmethyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cccc(OC)c1)C(C)C
InChIInChI=1S/C22H25NO5/c1-14(2)18(22(26)28-4)23-19(20(24)15-9-6-5-7-10-15)21(25)16-11-8-12-17(13-16)27-3/h5-14,18-19,23H,1-4H3
InChIKeyNLHDECRGCFCMSP-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.92
Rot. Bonds9

About methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate

methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate (PubChem CID 139882557) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate
PubChem CID139882557
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cccc(OC)c1)C(C)C
InChIInChI=1S/C22H25NO5/c1-14(2)18(22(26)28-4)23-19(20(24)15-9-6-5-7-10-15)21(25)16-11-8-12-17(13-16)27-3/h5-14,18-19,23H,1-4H3
InChIKeyNLHDECRGCFCMSP-UHFFFAOYSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate
CID 139882558
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 86292915
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
methyl 2-[3-(3-methoxybenzoyl)phenyl]propanoate
CID 10590178

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate (CID 139882557) is methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate is COC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cccc(OC)c1)C(C)C.
What is the InChIKey of methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate?
The InChIKey is NLHDECRGCFCMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(2)18(22(26)28-4)23-19(20(24)15-9-6-5-7-10-15)21(25)16-11-8-12-17(13-16)27-3/h5-14,18-19,23H,1-4H3.
What are the key properties of methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate?
methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate has a molecular weight of 383.44 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 139882557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).