3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H13Cl2FN2O3 — CID 107576482

IUPAC3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FN2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyRBQMYVPJFRKBPE-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.51
Rot. Bonds4

About 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107576482) has the molecular formula C12H13Cl2FN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107576482
Molecular FormulaC12H13Cl2FN2O3
Molecular Weight323.15 g/mol
Exact Mass322.03
IUPAC Name3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FN2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyRBQMYVPJFRKBPE-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 64700904
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 107576368
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701609
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107576482) is 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is RBQMYVPJFRKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 323.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107576482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).