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

C13H15ClINO3 — CID 103790574

IUPAC4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C13H15ClINO3/c1-13(2,6-5-11(17)18)16-12(19)9-7-8(14)3-4-10(9)15/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVXGJXIJXEBNOTK-UHFFFAOYSA-N
MW395.62 g/mol
LogP3.32
Rot. Bonds5

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

4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 103790574) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
PubChem CID103790574
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Name4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C13H15ClINO3/c1-13(2,6-5-11(17)18)16-12(19)9-7-8(14)3-4-10(9)15/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVXGJXIJXEBNOTK-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 53.32
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

4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139
4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
CID 114029764
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
4-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832798
N-(1-amino-2,4-dimethylpentan-2-yl)-5-chloro-2-iodobenzamide
CID 103807187
4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114343317
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
N-(1-amino-2-cyclopropylpropan-2-yl)-5-chloro-2-iodobenzamide;hydrochloride
CID 119573365
methyl 2-[(5-chloro-2-iodobenzoyl)amino]acetate
CID 47190528
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid (CID 103790574) is 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cc(Cl)ccc1I.
What is the InChIKey of 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is VXGJXIJXEBNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-13(2,6-5-11(17)18)16-12(19)9-7-8(14)3-4-10(9)15/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 395.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 103790574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).