[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate

C12H13I2N3O4S — CID 91443950

IUPAC[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(I)cc(CC(N)C(=O)NCC#N)cc1I
InChIInChI=1S/C12H13I2N3O4S/c1-22(19,20)21-11-8(13)4-7(5-9(11)14)6-10(16)12(18)17-3-2-15/h4-5,10H,3,6,16H2,1H3,(H,17,18)
InChIKeyCJNHEXJQMWCUIZ-UHFFFAOYSA-N
MW549.13 g/mol
LogP0.74
Rot. Bonds6

About [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate

[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate (PubChem CID 91443950) has the molecular formula C12H13I2N3O4S and a molecular weight of 549.13 g/mol. Its IUPAC name is [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
PubChem CID91443950
Molecular FormulaC12H13I2N3O4S
Molecular Weight549.13 g/mol
Exact Mass548.87
IUPAC Name[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(I)cc(CC(N)C(=O)NCC#N)cc1I
InChIInChI=1S/C12H13I2N3O4S/c1-22(19,20)21-11-8(13)4-7(5-9(11)14)6-10(16)12(18)17-3-2-15/h4-5,10H,3,6,16H2,1H3,(H,17,18)
InChIKeyCJNHEXJQMWCUIZ-UHFFFAOYSA-N
XLogP0.74
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.13
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
CID 167720105
(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid
CID 22893113
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
CID 87913019
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
CID 173414328
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate (CID 91443950) is [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate is CS(=O)(=O)Oc1c(I)cc(CC(N)C(=O)NCC#N)cc1I.
What is the InChIKey of [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate?
The InChIKey is CJNHEXJQMWCUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I2N3O4S/c1-22(19,20)21-11-8(13)4-7(5-9(11)14)6-10(16)12(18)17-3-2-15/h4-5,10H,3,6,16H2,1H3,(H,17,18).
What are the key properties of [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate?
[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate has a molecular weight of 549.13 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate is sourced from PubChem (CID 91443950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).