ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate

C20H22F2N2O3 — CID 100633754

IUPACethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccn1)NC(=O)C[C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O3/c1-3-27-20(26)18(12-15-6-4-5-9-23-15)24-19(25)10-13(2)16-8-7-14(21)11-17(16)22/h4-9,11,13,18H,3,10,12H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyCOOMQZYBGSIGSJ-UGSOOPFHSA-N
MW376.40 g/mol
LogP3.14
Rot. Bonds8

About ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate

ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 100633754) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID100633754
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Nameethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccn1)NC(=O)C[C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O3/c1-3-27-20(26)18(12-15-6-4-5-9-23-15)24-19(25)10-13(2)16-8-7-14(21)11-17(16)22/h4-9,11,13,18H,3,10,12H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyCOOMQZYBGSIGSJ-UGSOOPFHSA-N
XLogP3.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate (CID 100633754) is ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate is CCOC(=O)[C@H](Cc1ccccn1)NC(=O)C[C@H](C)c1ccc(F)cc1F.
What is the InChIKey of ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is COOMQZYBGSIGSJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c1-3-27-20(26)18(12-15-6-4-5-9-23-15)24-19(25)10-13(2)16-8-7-14(21)11-17(16)22/h4-9,11,13,18H,3,10,12H2,1-2H3,(H,24,25)/t13-,18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate?
ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 376.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 100633754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).