methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate

C15H20INO4 — CID 112791594

IUPACmethyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)COc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C15H20INO4/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)
InChIKeyDMZOEOCBYJJQRG-UHFFFAOYSA-N
MW405.23 g/mol
LogP2.37
Rot. Bonds7

About methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate

methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate (PubChem CID 112791594) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
PubChem CID112791594
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Namemethyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)COc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C15H20INO4/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)
InChIKeyDMZOEOCBYJJQRG-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate 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

methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
methyl (2R,3S)-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229423
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842588
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylpentanoic acid
CID 43239975
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018193
methyl 3-(4-iodophenoxy)-2-methylpropanoate
CID 43538009
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203537
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
CID 43423967
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate (CID 112791594) is methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)COc1ccc(I)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate?
The InChIKey is DMZOEOCBYJJQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO4/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate has a molecular weight of 405.23 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 112791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).