ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate

C20H21F2N3O4 — CID 10111897

IUPACethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccn1
InChIInChI=1S/C20H21F2N3O4/c1-3-29-20(28)18(16-6-4-5-7-23-16)25-19(27)12(2)24-17(26)10-13-8-14(21)11-15(22)9-13/h4-9,11-12,18H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t12-,18?/m0/s1
InChIKeySLPXNNBFQNCWDC-RSXQAXDFSA-N
MW405.40 g/mol
LogP1.83
Rot. Bonds8

About ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate

ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate (PubChem CID 10111897) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate
PubChem CID10111897
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Nameethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccn1
InChIInChI=1S/C20H21F2N3O4/c1-3-29-20(28)18(16-6-4-5-7-23-16)25-19(27)12(2)24-17(26)10-13-8-14(21)11-15(22)9-13/h4-9,11-12,18H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t12-,18?/m0/s1
InChIKeySLPXNNBFQNCWDC-RSXQAXDFSA-N
XLogP1.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate (CID 10111897) is ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate is CCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccn1.
What is the InChIKey of ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate?
The InChIKey is SLPXNNBFQNCWDC-RSXQAXDFSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-3-29-20(28)18(16-6-4-5-7-23-16)25-19(27)12(2)24-17(26)10-13-8-14(21)11-15(22)9-13/h4-9,11-12,18H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t12-,18?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate?
ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate has a molecular weight of 405.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-2-ylacetate is sourced from PubChem (CID 10111897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).