2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate

C24H21N5O3 — CID 12972735

IUPAC2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESN#Cc1c(N)nc(OCCOC(=O)[C@@H](N)Cc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29)/t20-/m0/s1
InChIKeyAVPOAFTUNBVAIC-FQEVSTJZSA-N
MW427.46 g/mol
LogP2.57
Rot. Bonds8

About 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 12972735) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID12972735
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESN#Cc1c(N)nc(OCCOC(=O)[C@@H](N)Cc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29)/t20-/m0/s1
InChIKeyAVPOAFTUNBVAIC-FQEVSTJZSA-N
XLogP2.57
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate (CID 12972735) is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate is N#Cc1c(N)nc(OCCOC(=O)[C@@H](N)Cc2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is AVPOAFTUNBVAIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29)/t20-/m0/s1.
What are the key properties of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate?
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 427.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 12972735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).