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

C13H17IN2O3 — CID 79804632

IUPAC2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-8-6-5-7-9(10)14/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyZJPRPDFBCDBUHI-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.06
Rot. Bonds5

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

2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid (PubChem CID 79804632) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
PubChem CID79804632
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-8-6-5-7-9(10)14/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyZJPRPDFBCDBUHI-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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]-2-methylpropanoic acid
CID 61264191
2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804061
2-cyclopropyl-2-[(2-iodophenyl)carbamoylamino]propanoic acid
CID 61184318
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107601814
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830
4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28978481
1-[2-(diethylamino)ethyl]-3-(2-iodophenyl)urea
CID 108868960

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid (CID 79804632) is 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid?
The InChIKey is ZJPRPDFBCDBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-8-6-5-7-9(10)14/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid?
2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid has a molecular weight of 376.19 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79804632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).