2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid

C13H16ClFN2O4 — CID 107529838

IUPAC2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O4/c1-21-6-2-3-10(12(18)19)16-13(20)17-11-7-8(15)4-5-9(11)14/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHLLGRDAGDZTJKG-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.48
Rot. Bonds7

About 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid (PubChem CID 107529838) has the molecular formula C13H16ClFN2O4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
PubChem CID107529838
Molecular FormulaC13H16ClFN2O4
Molecular Weight318.73 g/mol
Exact Mass318.08
IUPAC Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O4/c1-21-6-2-3-10(12(18)19)16-13(20)17-11-7-8(15)4-5-9(11)14/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHLLGRDAGDZTJKG-UHFFFAOYSA-N
XLogP2.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(5-chloro-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084041
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
CID 107529915
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid (CID 107529838) is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The InChIKey is HLLGRDAGDZTJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O4/c1-21-6-2-3-10(12(18)19)16-13(20)17-11-7-8(15)4-5-9(11)14/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid has a molecular weight of 318.73 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 107529838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).