4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid

C13H15ClINO5 — CID 103153008

IUPAC4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C13H15ClINO5/c1-20-7(3-12(17)18)6-16-13(19)8-4-9(14)10(15)5-11(8)21-2/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIJHZZEFSDZOIIS-UHFFFAOYSA-N
MW427.62 g/mol
LogP2.17
Rot. Bonds7

About 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid

4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103153008) has the molecular formula C13H15ClINO5 and a molecular weight of 427.62 g/mol. Its IUPAC name is 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103153008
Molecular FormulaC13H15ClINO5
Molecular Weight427.62 g/mol
Exact Mass426.97
IUPAC Name4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C13H15ClINO5/c1-20-7(3-12(17)18)6-16-13(19)8-4-9(14)10(15)5-11(8)21-2/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIJHZZEFSDZOIIS-UHFFFAOYSA-N
XLogP2.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-iodo-2-methoxybenzamide
CID 103770514
5-chloro-N-(2-hydroxy-4-methylpentyl)-4-iodo-2-methoxybenzamide
CID 103771614
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153358
(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-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate
CID 56546801
5-chloro-4-iodo-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119432128
5-chloro-N-[2-(ethylamino)ethyl]-4-iodo-2-methoxybenzamide
CID 119507340
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid (CID 103153008) is 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid is COc1cc(I)c(Cl)cc1C(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is IJHZZEFSDZOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO5/c1-20-7(3-12(17)18)6-16-13(19)8-4-9(14)10(15)5-11(8)21-2/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid?
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 427.62 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).