3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid

C13H16ClIN2O3 — CID 107628313

IUPAC3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C13H16ClIN2O3/c1-7(2)11(6-12(18)19)17-13(20)16-10-4-3-8(14)5-9(10)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyCLAXEYDTYALLIR-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.57
Rot. Bonds5

About 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid

3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 107628313) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID107628313
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C13H16ClIN2O3/c1-7(2)11(6-12(18)19)17-13(20)16-10-4-3-8(14)5-9(10)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyCLAXEYDTYALLIR-UHFFFAOYSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
CID 107628473
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
2-chloro-N-[(4-chloro-2-iodophenyl)carbamoyl]propanamide
CID 107636895
N-(4-chloro-2-iodophenyl)-2-sulfanylpropanamide
CID 107638389
2-bromo-N-(4-chloro-2-iodophenyl)propanamide
CID 107906024
5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107628334
N-(4-chloro-2-iodophenyl)-4-methylpentanamide
CID 103766832
1-amino-3-(4-chloro-2-iodophenyl)urea
CID 107629399
2-bromo-N-(4-chloro-2-iodophenyl)butanamide
CID 107624936

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid (CID 107628313) is 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CLAXEYDTYALLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c1-7(2)11(6-12(18)19)17-13(20)16-10-4-3-8(14)5-9(10)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 410.64 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107628313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).