iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C22H32IN3O6S — CID 138524353

IUPACiodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCI.CSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C21H29N3O6S.CH3I/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5;1-2/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26);1H3/t14?,16-,21?;/m1./s1
InChIKeyPPRARSJUUKOHAI-IIZWHDRPSA-N
MW593.48 g/mol
LogP4.09
Rot. Bonds5

About iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 138524353) has the molecular formula C22H32IN3O6S and a molecular weight of 593.48 g/mol. Its IUPAC name is iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Nameiodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID138524353
Molecular FormulaC22H32IN3O6S
Molecular Weight593.48 g/mol
Exact Mass593.11
IUPAC Nameiodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCI.CSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C21H29N3O6S.CH3I/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5;1-2/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26);1H3/t14?,16-,21?;/m1./s1
InChIKeyPPRARSJUUKOHAI-IIZWHDRPSA-N
XLogP4.09
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.48
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 138524353) is iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CI.CSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1.
What is the InChIKey of iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is PPRARSJUUKOHAI-IIZWHDRPSA-N. The full InChI is InChI=1S/C21H29N3O6S.CH3I/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5;1-2/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26);1H3/t14?,16-,21?;/m1./s1.
What are the key properties of iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 593.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 138524353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).