methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate

C22H20F2N2O5 — CID 102579246

IUPACmethyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](F)[C@H](F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20F2N2O5/c1-31-22(30)17(11-13-7-3-2-4-8-13)25-19(27)18(24)16(23)12-26-20(28)14-9-5-6-10-15(14)21(26)29/h2-10,16-18H,11-12H2,1H3,(H,25,27)/t16-,17+,18+/m1/s1
InChIKeyRTNCKWGYMBXPRA-SQNIBIBYSA-N
MW430.41 g/mol
LogP1.86
Rot. Bonds8

About methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate (PubChem CID 102579246) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate
PubChem CID102579246
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Namemethyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](F)[C@H](F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20F2N2O5/c1-31-22(30)17(11-13-7-3-2-4-8-13)25-19(27)18(24)16(23)12-26-20(28)14-9-5-6-10-15(14)21(26)29/h2-10,16-18H,11-12H2,1H3,(H,25,27)/t16-,17+,18+/m1/s1
InChIKeyRTNCKWGYMBXPRA-SQNIBIBYSA-N
XLogP1.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate (CID 102579246) is methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](F)[C@H](F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate?
The InChIKey is RTNCKWGYMBXPRA-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-31-22(30)17(11-13-7-3-2-4-8-13)25-19(27)18(24)16(23)12-26-20(28)14-9-5-6-10-15(14)21(26)29/h2-10,16-18H,11-12H2,1H3,(H,25,27)/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 430.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102579246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).