2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16INO3 — CID 119348357

IUPAC2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(I)c(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-6-8(3)4-5-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYBTMYIXUFGWJMZ-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.44
Rot. Bonds4

About 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid

2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119348357) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID119348357
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(I)c(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-6-8(3)4-5-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYBTMYIXUFGWJMZ-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.44
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

(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119369297
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 113233078
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119170236
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid (CID 119348357) is 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1ccc(I)c(C(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YBTMYIXUFGWJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-6-8(3)4-5-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119348357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).