methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate

C20H21F2N3O4 — CID 10201279

IUPACmethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N3O4/c1-12(24-18(26)10-14-7-15(21)11-16(22)8-14)19(27)25-17(20(28)29-2)9-13-3-5-23-6-4-13/h3-8,11-12,17H,9-10H2,1-2H3,(H,24,26)(H,25,27)/t12-,17-/m0/s1
InChIKeyYUHQJIAPYNTBQL-SJCJKPOMSA-N
MW405.40 g/mol
LogP1.31
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate

methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate (PubChem CID 10201279) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate
PubChem CID10201279
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N3O4/c1-12(24-18(26)10-14-7-15(21)11-16(22)8-14)19(27)25-17(20(28)29-2)9-13-3-5-23-6-4-13/h3-8,11-12,17H,9-10H2,1-2H3,(H,24,26)(H,25,27)/t12-,17-/m0/s1
InChIKeyYUHQJIAPYNTBQL-SJCJKPOMSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate (CID 10201279) is methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate is COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate?
The InChIKey is YUHQJIAPYNTBQL-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-12(24-18(26)10-14-7-15(21)11-16(22)8-14)19(27)25-17(20(28)29-2)9-13-3-5-23-6-4-13/h3-8,11-12,17H,9-10H2,1-2H3,(H,24,26)(H,25,27)/t12-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate?
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate has a molecular weight of 405.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 10201279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).