methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate

C11H12F2INO3 — CID 177062658

IUPACmethyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(I)c(F)c(OC)c1F
InChIInChI=1S/C11H12F2INO3/c1-17-10-8(12)5(3-6(14)9(10)13)4-7(15)11(16)18-2/h3,7H,4,15H2,1-2H3
InChIKeyNRXAPCPVANVSPX-UHFFFAOYSA-N
MW371.12 g/mol
LogP1.62
Rot. Bonds4

About methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate

methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate (PubChem CID 177062658) has the molecular formula C11H12F2INO3 and a molecular weight of 371.12 g/mol. Its IUPAC name is methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate
PubChem CID177062658
Molecular FormulaC11H12F2INO3
Molecular Weight371.12 g/mol
Exact Mass370.98
IUPAC Namemethyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(I)c(F)c(OC)c1F
InChIInChI=1S/C11H12F2INO3/c1-17-10-8(12)5(3-6(14)9(10)13)4-7(15)11(16)18-2/h3,7H,4,15H2,1-2H3
InChIKeyNRXAPCPVANVSPX-UHFFFAOYSA-N
XLogP1.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.12
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate 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-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
CID 177062628
methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884170
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate (CID 177062658) is methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate is COC(=O)C(N)Cc1cc(I)c(F)c(OC)c1F.
What is the InChIKey of methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate?
The InChIKey is NRXAPCPVANVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2INO3/c1-17-10-8(12)5(3-6(14)9(10)13)4-7(15)11(16)18-2/h3,7H,4,15H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate?
methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate has a molecular weight of 371.12 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate is sourced from PubChem (CID 177062658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).