2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid

C13H16INO3 — CID 79265858

IUPAC2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cccc(I)c1
InChIInChI=1S/C13H16INO3/c1-13(2,3)15(8-11(16)17)12(18)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyZJOFYBVMLLNRMQ-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.62
Rot. Bonds3

About 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid

2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid (PubChem CID 79265858) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
PubChem CID79265858
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cccc(I)c1
InChIInChI=1S/C13H16INO3/c1-13(2,3)15(8-11(16)17)12(18)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyZJOFYBVMLLNRMQ-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
2-[tert-butyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 79266405
2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid
CID 79266009
2-(2-amino-N-(3-iodobenzoyl)anilino)acetic acid
CID 63118221
2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 79262249
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
CID 62821910
N-(2,2-dimethylpropyl)-3-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 56531059
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
CID 79265847
3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid (CID 79265858) is 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1cccc(I)c1.
What is the InChIKey of 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid?
The InChIKey is ZJOFYBVMLLNRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)15(8-11(16)17)12(18)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid?
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid has a molecular weight of 361.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid is sourced from PubChem (CID 79265858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).