2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid

C14H14I3N3O5 — CID 12797212

IUPAC2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C14H14I3N3O5/c1-5(21)19-12-9(15)8(14(25)18-4-7(23)24)10(16)13(11(12)17)20(3)6(2)22/h4H2,1-3H3,(H,18,25)(H,19,21)(H,23,24)
InChIKeyRJOUBUZLKLWMAK-UHFFFAOYSA-N
MW684.99 g/mol
LogP2.26
Rot. Bonds5

About 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid

2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid (PubChem CID 12797212) has the molecular formula C14H14I3N3O5 and a molecular weight of 684.99 g/mol. Its IUPAC name is 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
PubChem CID12797212
Molecular FormulaC14H14I3N3O5
Molecular Weight684.99 g/mol
Exact Mass684.81
IUPAC Name2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C14H14I3N3O5/c1-5(21)19-12-9(15)8(14(25)18-4-7(23)24)10(16)13(11(12)17)20(3)6(2)22/h4H2,1-3H3,(H,18,25)(H,19,21)(H,23,24)
InChIKeyRJOUBUZLKLWMAK-UHFFFAOYSA-N
XLogP2.26
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.99
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 21438031
3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 20829122
phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422758
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid
CID 160648697
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide
CID 23277312
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 10056264
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422759
calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173066452
3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
CID 173450952
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid (CID 12797212) is 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid is CC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid?
The InChIKey is RJOUBUZLKLWMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3N3O5/c1-5(21)19-12-9(15)8(14(25)18-4-7(23)24)10(16)13(11(12)17)20(3)6(2)22/h4H2,1-3H3,(H,18,25)(H,19,21)(H,23,24).
What are the key properties of 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid?
2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid has a molecular weight of 684.99 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid is sourced from PubChem (CID 12797212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).