2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid

C15H19FN2O4 — CID 119209675

IUPAC2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O4/c1-10(15(21)22)18(2)13(19)4-3-9-17-14(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyRJZAPICPLPXUDX-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.27
Rot. Bonds7

About 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid

2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid (PubChem CID 119209675) has the molecular formula C15H19FN2O4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
PubChem CID119209675
Molecular FormulaC15H19FN2O4
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O4/c1-10(15(21)22)18(2)13(19)4-3-9-17-14(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyRJZAPICPLPXUDX-UHFFFAOYSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[4-[1-aminopropan-2-yl(methyl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119585085
4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350252
4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 62627271
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
2-[2-carboxyethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324857
4-fluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862038
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid (CID 119209675) is 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid?
The InChIKey is RJZAPICPLPXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-10(15(21)22)18(2)13(19)4-3-9-17-14(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid?
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119209675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).