2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid

C15H24FN3O4 — CID 87770950

IUPAC2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)C(Cc1ccccc1)NF
InChIInChI=1S/C9H10FNO2.C6H14N2O2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h1-5,8,11H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10)
InChIKeyDERWRAGNSATSRH-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.68
Rot. Bonds9

About 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid

2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid (PubChem CID 87770950) has the molecular formula C15H24FN3O4 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
PubChem CID87770950
Molecular FormulaC15H24FN3O4
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Name2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)C(Cc1ccccc1)NF
InChIInChI=1S/C9H10FNO2.C6H14N2O2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h1-5,8,11H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10)
InChIKeyDERWRAGNSATSRH-UHFFFAOYSA-N
XLogP0.68
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18222556
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 25051339
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18224007

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid?
The IUPAC name of 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid (CID 87770950) is 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid is NCCCCC(N)C(=O)O.O=C(O)C(Cc1ccccc1)NF.
What is the InChIKey of 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid?
The InChIKey is DERWRAGNSATSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.C6H14N2O2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h1-5,8,11H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid?
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid is sourced from PubChem (CID 87770950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).