4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid

C11H11IN2O4 — CID 43084996

IUPAC4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H11IN2O4/c12-7-3-1-6(2-4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyJTTFJZNDUZJDEO-UHFFFAOYSA-N
MW362.12 g/mol
LogP0.35
Rot. Bonds5

About 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 43084996) has the molecular formula C11H11IN2O4 and a molecular weight of 362.12 g/mol. Its IUPAC name is 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
PubChem CID43084996
Molecular FormulaC11H11IN2O4
Molecular Weight362.12 g/mol
Exact Mass361.98
IUPAC Name4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H11IN2O4/c12-7-3-1-6(2-4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyJTTFJZNDUZJDEO-UHFFFAOYSA-N
XLogP0.35
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 50.35
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

5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid (CID 43084996) is 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is JTTFJZNDUZJDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O4/c12-7-3-1-6(2-4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 362.12 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43084996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).