5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid

C15H23FN2O2 — CID 59419163

IUPAC5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
SMILESCC(C)N(CCCCC(=O)O)Cc1cc(N)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-11(2)18(8-4-3-5-15(19)20)10-12-9-13(17)6-7-14(12)16/h6-7,9,11H,3-5,8,10,17H2,1-2H3,(H,19,20)
InChIKeySKJAQIDAYZVXQY-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.87
Rot. Bonds8

About 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid

5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid (PubChem CID 59419163) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
PubChem CID59419163
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
SMILESCC(C)N(CCCCC(=O)O)Cc1cc(N)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-11(2)18(8-4-3-5-15(19)20)10-12-9-13(17)6-7-14(12)16/h6-7,9,11H,3-5,8,10,17H2,1-2H3,(H,19,20)
InChIKeySKJAQIDAYZVXQY-UHFFFAOYSA-N
XLogP2.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697
4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
CID 114484567
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
N-(5-amino-2-fluorophenyl)-3-[benzyl(propan-2-yl)amino]propanamide
CID 113220993
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid?
The IUPAC name of 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid (CID 59419163) is 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid.
What is the SMILES notation for 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid?
The canonical SMILES for 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid is CC(C)N(CCCCC(=O)O)Cc1cc(N)ccc1F.
What is the InChIKey of 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid?
The InChIKey is SKJAQIDAYZVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-11(2)18(8-4-3-5-15(19)20)10-12-9-13(17)6-7-14(12)16/h6-7,9,11H,3-5,8,10,17H2,1-2H3,(H,19,20).
What are the key properties of 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid?
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid is sourced from PubChem (CID 59419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).