[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C22H24INO6 — CID 22035926

IUPAC[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CC(=O)OCI)cc1
InChIInChI=1S/C22H24INO6/c1-15(2)20(24-22(27)28-13-17-6-4-3-5-7-17)21(26)30-18-10-8-16(9-11-18)12-19(25)29-14-23/h3-11,15,20H,12-14H2,1-2H3,(H,24,27)
InChIKeyWCLLHZAGTXRWOA-UHFFFAOYSA-N
MW525.34 g/mol
LogP4.02
Rot. Bonds9

About [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 22035926) has the molecular formula C22H24INO6 and a molecular weight of 525.34 g/mol. Its IUPAC name is [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID22035926
Molecular FormulaC22H24INO6
Molecular Weight525.34 g/mol
Exact Mass525.06
IUPAC Name[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CC(=O)OCI)cc1
InChIInChI=1S/C22H24INO6/c1-15(2)20(24-22(27)28-13-17-6-4-3-5-7-17)21(26)30-18-10-8-16(9-11-18)12-19(25)29-14-23/h3-11,15,20H,12-14H2,1-2H3,(H,24,27)
InChIKeyWCLLHZAGTXRWOA-UHFFFAOYSA-N
XLogP4.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
CID 139911293
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 22035926) is [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CC(=O)OCI)cc1.
What is the InChIKey of [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WCLLHZAGTXRWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO6/c1-15(2)20(24-22(27)28-13-17-6-4-3-5-7-17)21(26)30-18-10-8-16(9-11-18)12-19(25)29-14-23/h3-11,15,20H,12-14H2,1-2H3,(H,24,27).
What are the key properties of [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 525.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 22035926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).