3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid

C12H15IN2O3 — CID 64700438

IUPAC3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H15IN2O3/c1-12(2,7-10(16)17)15-11(18)14-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyRYTGDWKSDGQSHY-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.67
Rot. Bonds4

About 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64700438) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64700438
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H15IN2O3/c1-12(2,7-10(16)17)15-11(18)14-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyRYTGDWKSDGQSHY-UHFFFAOYSA-N
XLogP2.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic 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

3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701609
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 64700904
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
2-anilino-N-(3-iodophenyl)acetamide
CID 47107105

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid (CID 64700438) is 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1cccc(I)c1.
What is the InChIKey of 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is RYTGDWKSDGQSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-12(2,7-10(16)17)15-11(18)14-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 362.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64700438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).