4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H15Cl2FN2O3 — CID 122092588

IUPAC4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2FN2O3/c1-13(2,4-3-11(19)20)18-12(21)17-10-6-8(15)7(14)5-9(10)16/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCTEHQKMFBVKTOW-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.90
Rot. Bonds5

About 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122092588) has the molecular formula C13H15Cl2FN2O3 and a molecular weight of 337.18 g/mol. Its IUPAC name is 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122092588
Molecular FormulaC13H15Cl2FN2O3
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2FN2O3/c1-13(2,4-3-11(19)20)18-12(21)17-10-6-8(15)7(14)5-9(10)16/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCTEHQKMFBVKTOW-UHFFFAOYSA-N
XLogP3.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093371
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091101
4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074518

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 122092588) is 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1cc(Cl)c(Cl)cc1F.
What is the InChIKey of 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CTEHQKMFBVKTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O3/c1-13(2,4-3-11(19)20)18-12(21)17-10-6-8(15)7(14)5-9(10)16/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 337.18 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122092588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).