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

C13H16ClIN2O3 — CID 107628619

IUPAC2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O
InChIInChI=1S/C13H16ClIN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUQUBMINVLZBPSM-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.57
Rot. Bonds3

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

2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107628619) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107628619
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O
InChIInChI=1S/C13H16ClIN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUQUBMINVLZBPSM-UHFFFAOYSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.57
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

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
CID 107628473
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107628334
2-chloro-N-[(4-chloro-2-iodophenyl)carbamoyl]propanamide
CID 107636895

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107628619) is 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is UQUBMINVLZBPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 410.64 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107628619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).