methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate

C24H29NO7 — CID 139882558

IUPACmethyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C24H29NO7/c1-14(2)19(24(28)32-6)25-20(21(26)15-10-8-7-9-11-15)22(27)16-12-17(29-3)23(31-5)18(13-16)30-4/h7-14,19-20,25H,1-6H3
InChIKeyXJRKSZBIAKTXCN-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.93
Rot. Bonds11

About methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate

methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate (PubChem CID 139882558) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate
PubChem CID139882558
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Namemethyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C24H29NO7/c1-14(2)19(24(28)32-6)25-20(21(26)15-10-8-7-9-11-15)22(27)16-12-17(29-3)23(31-5)18(13-16)30-4/h7-14,19-20,25H,1-6H3
InChIKeyXJRKSZBIAKTXCN-UHFFFAOYSA-N
XLogP2.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate
CID 139882557
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
CID 986606
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
CID 162406484
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate (CID 139882558) is methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate is COC(=O)C(NC(C(=O)c1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(C)C.
What is the InChIKey of methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate?
The InChIKey is XJRKSZBIAKTXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-14(2)19(24(28)32-6)25-20(21(26)15-10-8-7-9-11-15)22(27)16-12-17(29-3)23(31-5)18(13-16)30-4/h7-14,19-20,25H,1-6H3.
What are the key properties of methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate?
methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate has a molecular weight of 443.50 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 139882558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).