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

C13H17IN2O3 — CID 65219830

IUPAC2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-2-5-9(12(17)18)8-15-13(19)16-11-7-4-3-6-10(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNRYHMHRRSKINNN-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.91
Rot. Bonds6

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

2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65219830) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65219830
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-2-5-9(12(17)18)8-15-13(19)16-11-7-4-3-6-10(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNRYHMHRRSKINNN-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.91
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]butanoic acid
CID 65219782
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107642350
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
1-[2-(diethylamino)ethyl]-3-(2-iodophenyl)urea
CID 108868960
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid (CID 65219830) is 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is NRYHMHRRSKINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-2-5-9(12(17)18)8-15-13(19)16-11-7-4-3-6-10(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.91, 6 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]pentanoic acid is sourced from PubChem (CID 65219830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).