2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid

C14H20INO4 — CID 122043863

IUPAC2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(C)C)cc(I)c1OC
InChIInChI=1S/C14H20INO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14(20-4)12(6-10)19-3/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyDONYSOCMBGKWLL-UHFFFAOYSA-N
MW393.22 g/mol
LogP2.60
Rot. Bonds7

About 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 122043863) has the molecular formula C14H20INO4 and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID122043863
Molecular FormulaC14H20INO4
Molecular Weight393.22 g/mol
Exact Mass393.04
IUPAC Name2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(C)C)cc(I)c1OC
InChIInChI=1S/C14H20INO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14(20-4)12(6-10)19-3/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyDONYSOCMBGKWLL-UHFFFAOYSA-N
XLogP2.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid 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

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 117044084
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid (CID 122043863) is 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid is COc1cc(CN(CC(=O)O)C(C)C)cc(I)c1OC.
What is the InChIKey of 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is DONYSOCMBGKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14(20-4)12(6-10)19-3/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 393.22 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122043863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).