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

C11H10FIN2O4 — CID 114029156

IUPAC4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H10FIN2O4/c12-5-1-2-6(7(13)3-5)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyMUDKECKMLDOPHT-UHFFFAOYSA-N
MW380.11 g/mol
LogP0.49
Rot. Bonds5

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

4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 114029156) has the molecular formula C11H10FIN2O4 and a molecular weight of 380.11 g/mol. Its IUPAC name is 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid
PubChem CID114029156
Molecular FormulaC11H10FIN2O4
Molecular Weight380.11 g/mol
Exact Mass379.97
IUPAC Name4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H10FIN2O4/c12-5-1-2-6(7(13)3-5)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyMUDKECKMLDOPHT-UHFFFAOYSA-N
XLogP0.49
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 50.49
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

(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821566
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63714723
(2S)-4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 63715560
4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 43357181
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
4-fluoro-2-iodo-N-(4-methylpentan-2-yl)benzamide
CID 103839185
(2S)-4-amino-2-[(3-fluoropyridine-4-carbonyl)amino]-4-oxobutanoic acid
CID 64950275
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid (CID 114029156) is 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1ccc(F)cc1I)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is MUDKECKMLDOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN2O4/c12-5-1-2-6(7(13)3-5)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 380.11 g/mol, XLogP of 0.49, 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-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114029156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).