4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid

C12H12ClIN2O5 — CID 43357181

IUPAC4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H12ClIN2O5/c1-21-9-3-7(14)6(13)2-5(9)11(18)16-8(12(19)20)4-10(15)17/h2-3,8H,4H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyJKNMCLBYLDYTTR-UHFFFAOYSA-N
MW426.59 g/mol
LogP1.01
Rot. Bonds6

About 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid (PubChem CID 43357181) has the molecular formula C12H12ClIN2O5 and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
PubChem CID43357181
Molecular FormulaC12H12ClIN2O5
Molecular Weight426.59 g/mol
Exact Mass425.95
IUPAC Name4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H12ClIN2O5/c1-21-9-3-7(14)6(13)2-5(9)11(18)16-8(12(19)20)4-10(15)17/h2-3,8H,4H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyJKNMCLBYLDYTTR-UHFFFAOYSA-N
XLogP1.01
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 63715560
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-4-iodo-2-methoxybenzamide
CID 79253137
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
N-(2-amino-1-cyclopropylethyl)-5-chloro-4-iodo-2-methoxybenzamide;hydrochloride
CID 119615563
4-amino-2-[(3-methoxypyridine-4-carbonyl)amino]-4-oxobutanoic acid
CID 105063070
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid (CID 43357181) is 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid is COc1cc(I)c(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is JKNMCLBYLDYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O5/c1-21-9-3-7(14)6(13)2-5(9)11(18)16-8(12(19)20)4-10(15)17/h2-3,8H,4H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 426.59 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43357181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).