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

C13H16INO3S — CID 141384504

IUPAC3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid
SMILESCSCC(C)(CC(=O)O)NC(=O)c1ccccc1I
InChIInChI=1S/C13H16INO3S/c1-13(8-19-2,7-11(16)17)15-12(18)9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySMVWOQMSZIEBSQ-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.62
Rot. Bonds6

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

3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid (PubChem CID 141384504) has the molecular formula C13H16INO3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid
PubChem CID141384504
Molecular FormulaC13H16INO3S
Molecular Weight393.25 g/mol
Exact Mass392.99
IUPAC Name3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid
SMILESCSCC(C)(CC(=O)O)NC(=O)c1ccccc1I
InChIInChI=1S/C13H16INO3S/c1-13(8-19-2,7-11(16)17)15-12(18)9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySMVWOQMSZIEBSQ-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzamide
CID 141307240
2-iodo-N-(2-phenylpropan-2-yl)benzamide
CID 47444713
2-[2-(3-methylpentan-3-ylcarbamoyl)phenyl]acetic acid
CID 114199869
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
2-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 1250224
2-[2-[(2-iodobenzoyl)amino]phenyl]acetic acid
CID 62535711
N-(3-acetamidopropyl)-2-iodobenzamide
CID 38450093
4-methoxy-3-methyl-3-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120532298
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2-iodobenzamide
CID 97339820
2-iodo-N-prop-2-ynylbenzamide
CID 18110013

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid?
The IUPAC name of 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid (CID 141384504) is 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid?
The canonical SMILES for 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid is CSCC(C)(CC(=O)O)NC(=O)c1ccccc1I.
What is the InChIKey of 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid?
The InChIKey is SMVWOQMSZIEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3S/c1-13(8-19-2,7-11(16)17)15-12(18)9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid?
3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid has a molecular weight of 393.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodobenzoyl)amino]-3-methyl-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 141384504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).