2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C14H19IN2O3 — CID 79788659

IUPAC2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1ccc(I)cc1C)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-6-5-10(15)7-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZLPVGMZKYJYGBZ-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.38
Rot. Bonds6

About 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79788659) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79788659
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1ccc(I)cc1C)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-6-5-10(15)7-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZLPVGMZKYJYGBZ-UHFFFAOYSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791574
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 79789607
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791570
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-(trifluoromethylsulfanyl)acetamide
CID 55667551
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79788659) is 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1ccc(I)cc1C)C(=O)O.
What is the InChIKey of 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is ZLPVGMZKYJYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-6-5-10(15)7-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 390.22 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79788659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).