4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid

C13H17IN2O3 — CID 114257694

IUPAC4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1c(I)cccc1NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(12(17)18)6-7-15-13(19)16-11-5-3-4-10(14)9(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySHFUWDDWOSHTDZ-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.83
Rot. Bonds5

About 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid

4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 114257694) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID114257694
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1c(I)cccc1NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(12(17)18)6-7-15-13(19)16-11-5-3-4-10(14)9(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySHFUWDDWOSHTDZ-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.83
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

5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
1-[2-(dimethylamino)ethyl]-3-(3-iodo-2-methylphenyl)urea
CID 75519151
4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541055
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591
3-amino-2-(3-iodo-2-methylanilino)propanoic acid
CID 130498145
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 114257694) is 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid is Cc1c(I)cccc1NC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is SHFUWDDWOSHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8(12(17)18)6-7-15-13(19)16-11-5-3-4-10(14)9(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 114257694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).