2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid

C14H16I3NO3 — CID 65261315

IUPAC2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESCC(C)(NC(=O)c1cc(I)cc(I)c1I)C(C)(C)C(=O)O
InChIInChI=1S/C14H16I3NO3/c1-13(2,12(20)21)14(3,4)18-11(19)8-5-7(15)6-9(16)10(8)17/h5-6H,1-4H3,(H,18,19)(H,20,21)
InChIKeyFZMVAJIKJYVHKS-UHFFFAOYSA-N
MW627.00 g/mol
LogP4.12
Rot. Bonds4

About 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid

2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid (PubChem CID 65261315) has the molecular formula C14H16I3NO3 and a molecular weight of 627.00 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
PubChem CID65261315
Molecular FormulaC14H16I3NO3
Molecular Weight627.00 g/mol
Exact Mass626.83
IUPAC Name2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESCC(C)(NC(=O)c1cc(I)cc(I)c1I)C(C)(C)C(=O)O
InChIInChI=1S/C14H16I3NO3/c1-13(2,12(20)21)14(3,4)18-11(19)8-5-7(15)6-9(16)10(8)17/h5-6H,1-4H3,(H,18,19)(H,20,21)
InChIKeyFZMVAJIKJYVHKS-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.00
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
2,3,5-triiodobenzohydrazide
CID 15515243
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
CID 63405162
2,3,5-triiodo-N-propylbenzamide
CID 54149296
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471
3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263257
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
3-[(2,4-dichlorobenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261533
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63714723
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid (CID 65261315) is 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid is CC(C)(NC(=O)c1cc(I)cc(I)c1I)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The InChIKey is FZMVAJIKJYVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO3/c1-13(2,12(20)21)14(3,4)18-11(19)8-5-7(15)6-9(16)10(8)17/h5-6H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid has a molecular weight of 627.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 65261315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).