2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid

C14H17ClINO3 — CID 103791345

IUPAC2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(Cl)ccc1I)C(=O)O
InChIInChI=1S/C14H17ClINO3/c1-8(2)5-9(14(19)20)7-17-13(18)11-6-10(15)3-4-12(11)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNRLKCUIRWZJDMI-UHFFFAOYSA-N
MW409.65 g/mol
LogP3.42
Rot. Bonds6

About 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid

2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 103791345) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
PubChem CID103791345
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Name2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(Cl)ccc1I)C(=O)O
InChIInChI=1S/C14H17ClINO3/c1-8(2)5-9(14(19)20)7-17-13(18)11-6-10(15)3-4-12(11)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNRLKCUIRWZJDMI-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 53.42
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-chloro-N-(2-hydroxy-3-methylbutyl)-2-iodobenzamide
CID 113268309
5-chloro-2-iodo-N-(2-methoxypropyl)benzamide
CID 102795252
5-chloro-N-(2-ethyl-4-hydroxybutyl)-2-iodobenzamide
CID 113254459
(2S)-2-[[(5-chloropyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 124517125
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2-iodobenzamide
CID 107261187
N-(2-bromo-3-ethylpentyl)-5-chloro-2-iodobenzamide
CID 114168869
(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528522
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid (CID 103791345) is 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1cc(Cl)ccc1I)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is NRLKCUIRWZJDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c1-8(2)5-9(14(19)20)7-17-13(18)11-6-10(15)3-4-12(11)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid?
2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 409.65 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 103791345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).