4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid

C17H23FN2O4 — CID 119204694

IUPAC4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,10-9-15(22)23)20-14(21)4-3-11-19-16(24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyCUWSPBYZNFPGNC-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.10
Rot. Bonds9

About 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid

4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid (PubChem CID 119204694) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid
PubChem CID119204694
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,10-9-15(22)23)20-14(21)4-3-11-19-16(24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyCUWSPBYZNFPGNC-UHFFFAOYSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.10
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

4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551
4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357141
N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62043499
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid (CID 119204694) is 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid?
The InChIKey is CUWSPBYZNFPGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,10-9-15(22)23)20-14(21)4-3-11-19-16(24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid?
4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid has a molecular weight of 338.38 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).