3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H17IN2O3 — CID 114257758

IUPAC3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1I
InChIInChI=1S/C13H17IN2O3/c1-8-4-5-10(6-11(8)14)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWGWHQTFUYDDNDW-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.78
Rot. Bonds4

About 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 114257758) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID114257758
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1I
InChIInChI=1S/C13H17IN2O3/c1-8-4-5-10(6-11(8)14)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWGWHQTFUYDDNDW-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
CID 122103283
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569550
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077702
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086785

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 114257758) is 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1I.
What is the InChIKey of 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WGWHQTFUYDDNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8-4-5-10(6-11(8)14)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114257758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).