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

C13H16ClFN2O4 — CID 81084402

IUPAC2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O4/c1-21-6-2-3-10(12(18)19)16-13(20)17-11-7-8(14)4-5-9(11)15/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJIRWQNIKGYBHDO-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.48
Rot. Bonds7

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

2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid (PubChem CID 81084402) has the molecular formula C13H16ClFN2O4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
PubChem CID81084402
Molecular FormulaC13H16ClFN2O4
Molecular Weight318.73 g/mol
Exact Mass318.08
IUPAC Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O4/c1-21-6-2-3-10(12(18)19)16-13(20)17-11-7-8(14)4-5-9(11)15/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJIRWQNIKGYBHDO-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'}

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Related Compounds

2-[(5-chloro-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084041
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583
2-[(2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076673

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid (CID 81084402) is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
The InChIKey is JIRWQNIKGYBHDO-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(14)4-5-9(11)15/h4-5,7,10H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid?
2-[(5-chloro-2-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-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).