2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid

C13H16INO3 — CID 65220470

IUPAC2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H16INO3/c1-8(2)11(13(17)18)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQUTVQQJCSSSCGB-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.38
Rot. Bonds5

About 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65220470) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65220470
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H16INO3/c1-8(2)11(13(17)18)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQUTVQQJCSSSCGB-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
3-methyl-2-[(pyridazine-4-carbonylamino)methyl]butanoic acid
CID 104669732
N-(2,2-dimethoxyethyl)-4-iodobenzamide
CID 10903782
3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
CID 62883684
N-(2-hydroxy-4,4-dimethylpentyl)-4-iodobenzamide
CID 103676431
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471
3-methyl-2-[[(2-oxo-1H-pyridine-4-carbonyl)amino]methyl]butanoic acid
CID 114039657
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220172
4-iodo-N-(3-methylbutyl)benzamide
CID 2232834
2-[2-[(4-iodobenzoyl)amino]ethoxy]propanoic acid
CID 110495219
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid (CID 65220470) is 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is QUTVQQJCSSSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-8(2)11(13(17)18)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).