2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid

C12H15IN2O3 — CID 65219782

IUPAC2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-2-8(11(16)17)7-14-12(18)15-10-6-4-3-5-9(10)13/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyAQIOLMFLTIXCEG-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.52
Rot. Bonds5

About 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid

2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65219782) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65219782
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-2-8(11(16)17)7-14-12(18)15-10-6-4-3-5-9(10)13/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyAQIOLMFLTIXCEG-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.52
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

2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107642350
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
2-[(naphthalen-2-ylcarbamoylamino)methyl]butanoic acid
CID 65222360
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2-iodophenyl)urea
CID 87007219
1-[2-(diethylamino)ethyl]-3-(2-iodophenyl)urea
CID 108868960

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid (CID 65219782) is 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is AQIOLMFLTIXCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-2-8(11(16)17)7-14-12(18)15-10-6-4-3-5-9(10)13/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 362.17 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).