(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H16INO3 — CID 113353045

IUPAC(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNUXMYHDXZBMVPG-JTQLQIEISA-N
MW361.18 g/mol
LogP2.52
Rot. Bonds3

About (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 113353045) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID113353045
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNUXMYHDXZBMVPG-JTQLQIEISA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.52
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-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2-iodobenzamide
CID 97339820
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
N-benzhydryl-2-iodobenzamide
CID 2255693
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410
2-iodo-N-(2-methylpentan-3-yl)benzamide
CID 61465043

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 113353045) is (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1ccccc1I)C(=O)O.
What is the InChIKey of (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is NUXMYHDXZBMVPG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113353045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).