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

C13H17FN2O4 — CID 81078963

IUPAC2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
SMILESCOCCCC(Nc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-20-7-3-6-10(13(18)19)16-9-5-2-4-8(14)11(9)12(15)17/h2,4-5,10,16H,3,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyYJJKRKDDMMJTOS-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.22
Rot. Bonds8

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

2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid (PubChem CID 81078963) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
PubChem CID81078963
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
SMILESCOCCCC(Nc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-20-7-3-6-10(13(18)19)16-9-5-2-4-8(14)11(9)12(15)17/h2,4-5,10,16H,3,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyYJJKRKDDMMJTOS-UHFFFAOYSA-N
XLogP1.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-carbamoyl-3-fluoroanilino)-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

5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 104683255
2-[(6-carbamoyl-2-pyridinyl)amino]-5-methoxypentanoic acid
CID 81077809
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
CID 79513210
2-(1-aminopentan-2-ylamino)-6-fluorobenzamide
CID 79522229
2-[(2-carbamoyl-3-fluoroanilino)methyl]pentanoic acid
CID 79513291
5-methoxy-2-(quinolin-4-ylamino)pentanoic acid
CID 81078422
2-[[(2-fluorophenyl)-methylcarbamoyl]amino]-5-methoxypentanoic acid
CID 81085236
5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
CID 81077709
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
5-methoxy-2-(pyrimidin-4-ylamino)pentanoic acid
CID 81077805
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid?
The IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid (CID 81078963) is 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid is COCCCC(Nc1cccc(F)c1C(N)=O)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid?
The InChIKey is YJJKRKDDMMJTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-20-7-3-6-10(13(18)19)16-9-5-2-4-8(14)11(9)12(15)17/h2,4-5,10,16H,3,6-7H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid?
2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid is sourced from PubChem (CID 81078963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).