2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid

C21H26FN2O4- — CID 19765938

IUPAC2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.NCCCCC(N)C(=O)[O-]
InChIInChI=1S/C15H13FO2.C6H14N2O2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;7-4-2-1-3-5(8)6(9)10/h2-10H,1H3,(H,17,18);5H,1-4,7-8H2,(H,9,10)/p-1
InChIKeyMVIXBFMRFFLICI-UHFFFAOYSA-M
MW389.45 g/mol
LogP1.87
Rot. Bonds8

About 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid

2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid (PubChem CID 19765938) has the molecular formula C21H26FN2O4- and a molecular weight of 389.45 g/mol. Its IUPAC name is 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
PubChem CID19765938
Molecular FormulaC21H26FN2O4-
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.NCCCCC(N)C(=O)[O-]
InChIInChI=1S/C15H13FO2.C6H14N2O2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;7-4-2-1-3-5(8)6(9)10/h2-10H,1H3,(H,17,18);5H,1-4,7-8H2,(H,9,10)/p-1
InChIKeyMVIXBFMRFFLICI-UHFFFAOYSA-M
XLogP1.87
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
CID 160716259
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
CID 139088547
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
(2S)-2-amino-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 135292614
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The IUPAC name of 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid (CID 19765938) is 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The canonical SMILES for 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid is CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.NCCCCC(N)C(=O)[O-].
What is the InChIKey of 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The InChIKey is MVIXBFMRFFLICI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13FO2.C6H14N2O2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;7-4-2-1-3-5(8)6(9)10/h2-10H,1H3,(H,17,18);5H,1-4,7-8H2,(H,9,10)/p-1.
What are the key properties of 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid?
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 19765938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).