methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate

C21H19FN4O5 — CID 11978727

IUPACmethyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C21H19FN4O5/c1-30-21(27)17(23)11-13-4-7-15(8-5-13)31-19-9-6-14(12-16(19)22)25-20-18(26(28)29)3-2-10-24-20/h2-10,12,17H,11,23H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyDWRHAVKOTCJLRH-KRWDZBQOSA-N
MW426.40 g/mol
LogP3.71
Rot. Bonds8

About methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate (PubChem CID 11978727) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
PubChem CID11978727
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Namemethyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C21H19FN4O5/c1-30-21(27)17(23)11-13-4-7-15(8-5-13)31-19-9-6-14(12-16(19)22)25-20-18(26(28)29)3-2-10-24-20/h2-10,12,17H,11,23H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyDWRHAVKOTCJLRH-KRWDZBQOSA-N
XLogP3.71
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate (CID 11978727) is methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2F)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate?
The InChIKey is DWRHAVKOTCJLRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-30-21(27)17(23)11-13-4-7-15(8-5-13)31-19-9-6-14(12-16(19)22)25-20-18(26(28)29)3-2-10-24-20/h2-10,12,17H,11,23H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate has a molecular weight of 426.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate is sourced from PubChem (CID 11978727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).