4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid

C16H18IN3O6 — CID 175998248

IUPAC4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)CCC(=O)O)C1=O
InChIInChI=1S/C16H18IN3O6/c1-26-12-3-2-10(17)8-11(12)19-7-6-14(22)20(16(19)25)9-18-13(21)4-5-15(23)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,23,24)
InChIKeyHTSUCXJJCHISAS-UHFFFAOYSA-N
MW475.24 g/mol
LogP1.40
Rot. Bonds7

About 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid

4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid (PubChem CID 175998248) has the molecular formula C16H18IN3O6 and a molecular weight of 475.24 g/mol. Its IUPAC name is 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid
PubChem CID175998248
Molecular FormulaC16H18IN3O6
Molecular Weight475.24 g/mol
Exact Mass475.02
IUPAC Name4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)CCC(=O)O)C1=O
InChIInChI=1S/C16H18IN3O6/c1-26-12-3-2-10(17)8-11(12)19-7-6-14(22)20(16(19)25)9-18-13(21)4-5-15(23)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,23,24)
InChIKeyHTSUCXJJCHISAS-UHFFFAOYSA-N
XLogP1.40
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-4-amino-1-[[2-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 170961784
[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 174206992
[(2S)-4-amino-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1,4-dioxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 174231894
3-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazinan-1-yl]-4-methoxybenzaldehyde
CID 176705952
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 55691831
3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
CID 171800273
3-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119351118
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673106
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076240

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid (CID 175998248) is 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid is COc1ccc(I)cc1N1CCC(=O)N(CNC(=O)CCC(=O)O)C1=O.
What is the InChIKey of 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is HTSUCXJJCHISAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O6/c1-26-12-3-2-10(17)8-11(12)19-7-6-14(22)20(16(19)25)9-18-13(21)4-5-15(23)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,23,24).
What are the key properties of 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid?
4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 475.24 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 175998248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).