5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid

C13H17FN2O3 — CID 104683255

IUPAC5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(13(18)19)4-3-7-16-10-6-2-5-9(14)11(10)12(15)17/h2,5-6,8,16H,3-4,7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyCGUCZHYZLDBZHP-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds7

About 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid

5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid (PubChem CID 104683255) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
PubChem CID104683255
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(13(18)19)4-3-7-16-10-6-2-5-9(14)11(10)12(15)17/h2,5-6,8,16H,3-4,7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyCGUCZHYZLDBZHP-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
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-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
CID 79513210
2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
CID 81078963
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-[(2-carbamoyl-3-fluoroanilino)methyl]pentanoic acid
CID 79513291
2-[(2-amino-3-hydroxybutyl)amino]-6-fluorobenzamide
CID 79521990
5-[(2-fluoro-6-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 104681666
ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
CID 79512517
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
5-[(3-carbamoyl-4-methyl-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104683248
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
2-[(3,3-difluoro-1-methylcyclobutyl)methylamino]-6-fluorobenzamide
CID 138053404

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The IUPAC name of 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid (CID 104683255) is 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The canonical SMILES for 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid is CC(CCCNc1cccc(F)c1C(N)=O)C(=O)O.
What is the InChIKey of 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The InChIKey is CGUCZHYZLDBZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(13(18)19)4-3-7-16-10-6-2-5-9(14)11(10)12(15)17/h2,5-6,8,16H,3-4,7H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid is sourced from PubChem (CID 104683255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).