2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid

C13H17IN2O3 — CID 65219781

IUPAC2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(2)11(12(17)18)7-15-13(19)16-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyLOBHARHQWVJOPH-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.77
Rot. Bonds5

About 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid

2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65219781) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65219781
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(2)11(12(17)18)7-15-13(19)16-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyLOBHARHQWVJOPH-UHFFFAOYSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.77
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

3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
CID 114897091
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-(3-iodophenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133549
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid (CID 65219781) is 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)Nc1cccc(I)c1)C(=O)O.
What is the InChIKey of 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is LOBHARHQWVJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8(2)11(12(17)18)7-15-13(19)16-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).