2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid

C12H15IN2O3 — CID 65228642

IUPAC2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyKHBRTFJQWCJGFU-UHFFFAOYSA-N
MW362.17 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid

2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid (PubChem CID 65228642) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
PubChem CID65228642
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyKHBRTFJQWCJGFU-UHFFFAOYSA-N
XLogP1.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic 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-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
CID 103929880
2-(aminomethyl)-N-(4-iodophenyl)butanamide
CID 65225745
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
2-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4,4-dimethylpentanamide
CID 107471361
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid (CID 65228642) is 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid is CCC(CN)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid?
The InChIKey is KHBRTFJQWCJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid?
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid has a molecular weight of 362.17 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid is sourced from PubChem (CID 65228642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).