5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid

C13H16INO3 — CID 114257128

IUPAC5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(I)cc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H16INO3/c1-8(6-13(17)18)5-12(16)15-11-7-10(14)4-3-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDPYUYKMKROMXNR-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.04
Rot. Bonds5

About 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid

5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 114257128) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID114257128
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(I)cc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H16INO3/c1-8(6-13(17)18)5-12(16)15-11-7-10(14)4-3-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDPYUYKMKROMXNR-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
5-(5-acetamido-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62964215
3-methyl-5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 62963858
6-amino-N-(5-iodo-2-methylphenyl)-4-methylhexanamide
CID 114257291
4-amino-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 81075652
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 62966092
N-(5-iodo-2-methylphenyl)pentanamide
CID 130168054
(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
CID 114257728
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722

Frequently Asked Questions

What is the IUPAC name of 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid (CID 114257128) is 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid is Cc1ccc(I)cc1NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is DPYUYKMKROMXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-8(6-13(17)18)5-12(16)15-11-7-10(14)4-3-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid?
5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 361.18 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 114257128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).