3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

C14H18ClIN2O3 — CID 107605756

IUPAC3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(I)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClIN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-5-8(16)7-9(10)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyGFNRZCLBJHHRQW-UHFFFAOYSA-N
MW424.67 g/mol
LogP3.96
Rot. Bonds4

About 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 107605756) has the molecular formula C14H18ClIN2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID107605756
Molecular FormulaC14H18ClIN2O3
Molecular Weight424.67 g/mol
Exact Mass424.01
IUPAC Name3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(I)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClIN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-5-8(16)7-9(10)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyGFNRZCLBJHHRQW-UHFFFAOYSA-N
XLogP3.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
1-amino-3-(2-chloro-4-iodophenyl)urea
CID 107605938
3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 103480805
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
1-(2-chloro-4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113224209
2-amino-N-(2-chloro-4-iodophenyl)-2-methylbutanamide
CID 79796935
N-(2-chloro-4-iodophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604535
2-(aminomethyl)-N-(2-chloro-4-iodophenyl)-4,4-dimethylpentanamide
CID 107471421
1-(4-amino-2-chlorophenyl)-3-tert-butylurea
CID 28785677
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 107605756) is 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Nc1ccc(I)cc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GFNRZCLBJHHRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-5-8(16)7-9(10)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 424.67 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 107605756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).