methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate

C25H28I2N4O8 — CID 160784375

IUPACmethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C)(NC(=O)c1ccc(I)cc1)C(=O)OC.CNC(=O)C(NC(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C13H15IN2O4.C12H13IN2O4/c1-13(11(18)15-2,12(19)20-3)16-10(17)8-4-6-9(14)7-5-8;1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h4-7H,1-3H3,(H,15,18)(H,16,17);3-6,9H,1-2H3,(H,14,17)(H,15,16)
InChIKeySAZXJXCVEDTFCB-UHFFFAOYSA-N
MW766.33 g/mol
LogP1.01
Rot. Bonds8

About methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate

methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate (PubChem CID 160784375) has the molecular formula C25H28I2N4O8 and a molecular weight of 766.33 g/mol. Its IUPAC name is methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate
PubChem CID160784375
Molecular FormulaC25H28I2N4O8
Molecular Weight766.33 g/mol
Exact Mass766.00
IUPAC Namemethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C)(NC(=O)c1ccc(I)cc1)C(=O)OC.CNC(=O)C(NC(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C13H15IN2O4.C12H13IN2O4/c1-13(11(18)15-2,12(19)20-3)16-10(17)8-4-6-9(14)7-5-8;1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h4-7H,1-3H3,(H,15,18)(H,16,17);3-6,9H,1-2H3,(H,14,17)(H,15,16)
InChIKeySAZXJXCVEDTFCB-UHFFFAOYSA-N
XLogP1.01
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.33
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate with MolForge

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268189
4-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315821
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
CID 71330930
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
4-iodo-N-[(4-iodobenzoyl)amino]oxybenzamide
CID 87933857
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
CID 24864253
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate (CID 160784375) is methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C)(NC(=O)c1ccc(I)cc1)C(=O)OC.CNC(=O)C(NC(=O)c1ccc(I)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate?
The InChIKey is SAZXJXCVEDTFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O4.C12H13IN2O4/c1-13(11(18)15-2,12(19)20-3)16-10(17)8-4-6-9(14)7-5-8;1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h4-7H,1-3H3,(H,15,18)(H,16,17);3-6,9H,1-2H3,(H,14,17)(H,15,16).
What are the key properties of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate?
methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate has a molecular weight of 766.33 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 160784375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).