methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate

C23H21FN2O4 — CID 56644114

IUPACmethyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H21FN2O4/c1-15(23(28)29-2)25-22(27)14-18-4-3-5-21(26-18)16-6-10-19(11-7-16)30-20-12-8-17(24)9-13-20/h3-13,15H,14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyBVXBBCIHWBXCTO-HNNXBMFYSA-N
MW408.43 g/mol
LogP3.90
Rot. Bonds7

About methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate

methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate (PubChem CID 56644114) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate
PubChem CID56644114
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Namemethyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H21FN2O4/c1-15(23(28)29-2)25-22(27)14-18-4-3-5-21(26-18)16-6-10-19(11-7-16)30-20-12-8-17(24)9-13-20/h3-13,15H,14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyBVXBBCIHWBXCTO-HNNXBMFYSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate (CID 56644114) is methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate?
The InChIKey is BVXBBCIHWBXCTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-15(23(28)29-2)25-22(27)14-18-4-3-5-21(26-18)16-6-10-19(11-7-16)30-20-12-8-17(24)9-13-20/h3-13,15H,14H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate has a molecular weight of 408.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate is sourced from PubChem (CID 56644114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).