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

C12H14INO3 — CID 80538349

IUPAC4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C12H14INO3/c1-8(12(16)17)6-7-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQIUXWQDYJJWDJG-UHFFFAOYSA-N
MW347.15 g/mol
LogP2.13
Rot. Bonds5

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

4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538349) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538349
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C12H14INO3/c1-8(12(16)17)6-7-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQIUXWQDYJJWDJG-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.13
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

N-(3-chlorobutyl)-2-iodobenzamide
CID 114301785
N-(4-chloropentyl)-2-iodobenzamide
CID 106129201
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
CID 80538597
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 47165784
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
N-(3-chloro-4-methoxybutyl)-2-iodobenzamide
CID 106243499
2-hydroxy-N-[2-[(2-iodobenzoyl)amino]ethyl]benzamide
CID 108539161
4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid
CID 80538669
methyl N-[2-[(2-iodobenzoyl)amino]ethyl]carbamate
CID 108571243

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid (CID 80538349) is 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1ccccc1I)C(=O)O.
What is the InChIKey of 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is QIUXWQDYJJWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3/c1-8(12(16)17)6-7-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid?
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 347.15 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).