methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate

C16H22IN3O4 — CID 44520092

IUPACmethyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cccc([125I])c1)NC(C)=O
InChIInChI=1S/C16H22IN3O4/c1-11(21)19-14(15(22)24-2)8-3-4-9-18-16(23)20-13-7-5-6-12(17)10-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,19,21)(H2,18,20,23)/i17-2
InChIKeyILHFOWUQDIEFKM-QZIRHQCUSA-N
MW445.27 g/mol
LogP2.26
Rot. Bonds8

About methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate

methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate (PubChem CID 44520092) has the molecular formula C16H22IN3O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate
PubChem CID44520092
Molecular FormulaC16H22IN3O4
Molecular Weight445.27 g/mol
Exact Mass445.07
IUPAC Namemethyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cccc([125I])c1)NC(C)=O
InChIInChI=1S/C16H22IN3O4/c1-11(21)19-14(15(22)24-2)8-3-4-9-18-16(23)20-13-7-5-6-12(17)10-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,19,21)(H2,18,20,23)/i17-2
InChIKeyILHFOWUQDIEFKM-QZIRHQCUSA-N
XLogP2.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156
ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 44520089
methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
CID 10406023
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 175482220
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate
CID 174986695
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
CID 157010257
CID 157010257
methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate?
The IUPAC name of methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate (CID 44520092) is methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate.
What is the SMILES notation for methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate?
The canonical SMILES for methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate is COC(=O)C(CCCCNC(=O)Nc1cccc([125I])c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate?
The InChIKey is ILHFOWUQDIEFKM-QZIRHQCUSA-N. The full InChI is InChI=1S/C16H22IN3O4/c1-11(21)19-14(15(22)24-2)8-3-4-9-18-16(23)20-13-7-5-6-12(17)10-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,19,21)(H2,18,20,23)/i17-2.
What are the key properties of methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate?
methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate has a molecular weight of 445.27 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate is sourced from PubChem (CID 44520092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).