(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid

C11H15FN4O4 — CID 144538745

IUPAC(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H15FN4O4/c12-9-5-4-8(16(19)20)10(15-9)14-6-2-1-3-7(13)11(17)18/h4-5,7H,1-3,6,13H2,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyMYZZPDPNMDKQTK-ZETCQYMHSA-N
MW286.26 g/mol
LogP1.12
Rot. Bonds8

About (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid

(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid (PubChem CID 144538745) has the molecular formula C11H15FN4O4 and a molecular weight of 286.26 g/mol. Its IUPAC name is (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid
PubChem CID144538745
Molecular FormulaC11H15FN4O4
Molecular Weight286.26 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H15FN4O4/c12-9-5-4-8(16(19)20)10(15-9)14-6-2-1-3-7(13)11(17)18/h4-5,7H,1-3,6,13H2,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyMYZZPDPNMDKQTK-ZETCQYMHSA-N
XLogP1.12
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid (CID 144538745) is (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid is N[C@@H](CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid?
The InChIKey is MYZZPDPNMDKQTK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15FN4O4/c12-9-5-4-8(16(19)20)10(15-9)14-6-2-1-3-7(13)11(17)18/h4-5,7H,1-3,6,13H2,(H,14,15)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid?
(2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid has a molecular weight of 286.26 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(6-fluoro-3-nitro-2-pyridinyl)amino]hexanoic acid is sourced from PubChem (CID 144538745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).