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

C13H16INO3 — CID 43467790

IUPAC2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyKUMSEGUPTOXHJP-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.52
Rot. Bonds3

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

2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 43467790) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID43467790
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyKUMSEGUPTOXHJP-UHFFFAOYSA-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-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
(2R)-2-[[3-(difluoromethoxy)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926956
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
2-cyclopropyl-2-[(3-iodobenzoyl)amino]acetic acid
CID 62696091
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 43467790) is 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1cccc(I)c1)C(=O)O.
What is the InChIKey of 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is KUMSEGUPTOXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid?
2-[(3-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 2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).