2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate

C13H22I2N2O5 — CID 88665635

IUPAC2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N(C(O)(I)CC)C(O)(I)CC
InChIInChI=1S/C13H22I2N2O5/c1-5-12(14,20)17(13(15,21)6-2)11(19)16-7-8-22-10(18)9(3)4/h20-21H,3,5-8H2,1-2,4H3,(H,16,19)
InChIKeyTYSJEHXZFVYXGJ-UHFFFAOYSA-N
MW540.14 g/mol
LogP2.10
Rot. Bonds8

About 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate

2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 88665635) has the molecular formula C13H22I2N2O5 and a molecular weight of 540.14 g/mol. Its IUPAC name is 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate
PubChem CID88665635
Molecular FormulaC13H22I2N2O5
Molecular Weight540.14 g/mol
Exact Mass539.96
IUPAC Name2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N(C(O)(I)CC)C(O)(I)CC
InChIInChI=1S/C13H22I2N2O5/c1-5-12(14,20)17(13(15,21)6-2)11(19)16-7-8-22-10(18)9(3)4/h20-21H,3,5-8H2,1-2,4H3,(H,16,19)
InChIKeyTYSJEHXZFVYXGJ-UHFFFAOYSA-N
XLogP2.10
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.14
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
CID 88559321
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-(iodoamino)ethyl 2-methylprop-2-enoate
CID 144974054
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59903020
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-(propylamino)ethyl 2-methylprop-2-enoate
CID 18325626
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate (CID 88665635) is 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)N(C(O)(I)CC)C(O)(I)CC.
What is the InChIKey of 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is TYSJEHXZFVYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22I2N2O5/c1-5-12(14,20)17(13(15,21)6-2)11(19)16-7-8-22-10(18)9(3)4/h20-21H,3,5-8H2,1-2,4H3,(H,16,19).
What are the key properties of 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate?
2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 540.14 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).