N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

C20H19FN2O5 — CID 178129124

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1ccccc1F
InChIInChI=1S/C20H19FN2O5/c1-11-18(20(26)23-16(9-24)19(22)25)14-8-13(6-7-17(14)28-11)27-10-12-4-2-3-5-15(12)21/h2-8,16,24H,9-10H2,1H3,(H2,22,25)(H,23,26)/t16-/m0/s1/i10D2
InChIKeyAXBHXHQMADMDDW-BBBKFJJDSA-N
MW388.39 g/mol
LogP2.04
Rot. Bonds7

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 178129124) has the molecular formula C20H19FN2O5 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID178129124
Molecular FormulaC20H19FN2O5
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1ccccc1F
InChIInChI=1S/C20H19FN2O5/c1-11-18(20(26)23-16(9-24)19(22)25)14-8-13(6-7-17(14)28-11)27-10-12-4-2-3-5-15(12)21/h2-8,16,24H,9-10H2,1H3,(H2,22,25)(H,23,26)/t16-/m0/s1/i10D2
InChIKeyAXBHXHQMADMDDW-BBBKFJJDSA-N
XLogP2.04
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 178129124) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is [2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1ccccc1F.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is AXBHXHQMADMDDW-BBBKFJJDSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-11-18(20(26)23-16(9-24)19(22)25)14-8-13(6-7-17(14)28-11)27-10-12-4-2-3-5-15(12)21/h2-8,16,24H,9-10H2,1H3,(H2,22,25)(H,23,26)/t16-/m0/s1/i10D2.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178129124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).