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

C12H13IN2O4 — CID 71268189

IUPACmethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(NC(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C12H13IN2O4/c1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,14,17)(H,15,16)
InChIKeyBEAHHXLKAUAGCJ-UHFFFAOYSA-N
MW376.15 g/mol
LogP0.31
Rot. Bonds4

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

methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate (PubChem CID 71268189) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate
PubChem CID71268189
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Namemethyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(NC(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C12H13IN2O4/c1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,14,17)(H,15,16)
InChIKeyBEAHHXLKAUAGCJ-UHFFFAOYSA-N
XLogP0.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate;methyl 2-[(4-iodobenzoyl)amino]-2-methyl-3-(methylamino)-3-oxopropanoate
CID 160784375
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
4-iodo-N-[(4-iodobenzoyl)amino]oxybenzamide
CID 87933857
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
N-(1-ethoxypropan-2-yl)-4-iodobenzamide
CID 47903616
N-(2,2-dimethoxyethyl)-4-iodobenzamide
CID 10903782
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate (CID 71268189) is methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate is 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?
The InChIKey is BEAHHXLKAUAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O4/c1-14-11(17)9(12(18)19-2)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,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]-3-(methylamino)-3-oxopropanoate has a molecular weight of 376.15 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 71268189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).