4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid

C11H11IN2O4 — CID 28978481

IUPAC4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1ccccc1I
InChIInChI=1S/C11H11IN2O4/c12-7-3-1-2-4-8(7)13-11(18)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H2,13,14,15,18)
InChIKeyHROAYWFBIQASEH-UHFFFAOYSA-N
MW362.12 g/mol
LogP1.80
Rot. Bonds4

About 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid

4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28978481) has the molecular formula C11H11IN2O4 and a molecular weight of 362.12 g/mol. Its IUPAC name is 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28978481
Molecular FormulaC11H11IN2O4
Molecular Weight362.12 g/mol
Exact Mass361.98
IUPAC Name4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1ccccc1I
InChIInChI=1S/C11H11IN2O4/c12-7-3-1-2-4-8(7)13-11(18)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H2,13,14,15,18)
InChIKeyHROAYWFBIQASEH-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
2-[4-[(2-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 61185205
4-amino-N-(2-iodophenyl)butanamide
CID 28978404
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28939564
N-(2-iodophenyl)-3-phenoxypropanamide
CID 26087738
4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746034
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
CID 79804632
1-(2-iodophenyl)-3-(3-phenylpropyl)urea
CID 47192907

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid (CID 28978481) is 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)Nc1ccccc1I.
What is the InChIKey of 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is HROAYWFBIQASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O4/c12-7-3-1-2-4-8(7)13-11(18)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 362.12 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28978481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).