1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate

C10H15I2NO6 — CID 90397691

IUPAC1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate
SMILESN[C@@H](CC(=O)OCCCI)CC(=O)OCOC(=O)I
InChIInChI=1S/C10H15I2NO6/c11-2-1-3-17-8(14)4-7(13)5-9(15)18-6-19-10(12)16/h7H,1-6,13H2/t7-/m0/s1
InChIKeyHUOHYJTXBXALHS-ZETCQYMHSA-N
MW499.04 g/mol
LogP1.53
Rot. Bonds9

About 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate

1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate (PubChem CID 90397691) has the molecular formula C10H15I2NO6 and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate.

Molecular Properties

Compound Name1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate
PubChem CID90397691
Molecular FormulaC10H15I2NO6
Molecular Weight499.04 g/mol
Exact Mass498.90
IUPAC Name1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate
SMILESN[C@@H](CC(=O)OCCCI)CC(=O)OCOC(=O)I
InChIInChI=1S/C10H15I2NO6/c11-2-1-3-17-8(14)4-7(13)5-9(15)18-6-19-10(12)16/h7H,1-6,13H2/t7-/m0/s1
InChIKeyHUOHYJTXBXALHS-ZETCQYMHSA-N
XLogP1.53
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate
CID 90396455
ethyl (3S)-3-amino-5,5-diethoxypentanoate
CID 124638351
ethyl (3R)-3-amino-5,5-diethoxypentanoate
CID 124638352

Frequently Asked Questions

What is the IUPAC name of 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate?
The IUPAC name of 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate (CID 90397691) is 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate.
What is the SMILES notation for 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate?
The canonical SMILES for 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate is N[C@@H](CC(=O)OCCCI)CC(=O)OCOC(=O)I.
What is the InChIKey of 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate?
The InChIKey is HUOHYJTXBXALHS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15I2NO6/c11-2-1-3-17-8(14)4-7(13)5-9(15)18-6-19-10(12)16/h7H,1-6,13H2/t7-/m0/s1.
What are the key properties of 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate?
1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate has a molecular weight of 499.04 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(carboniodidoyloxymethyl) 5-O-(3-iodopropyl) (3S)-3-aminopentanedioate is sourced from PubChem (CID 90397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).