N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide

C16H18F2N2O5 — CID 170347640

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCC(F)F)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C16H18F2N2O5/c1-7(21)14(15(19)22)20-16(23)13-8(2)25-11-4-3-9(5-10(11)13)24-6-12(17)18/h3-5,7,12,14,21H,6H2,1-2H3,(H2,19,22)(H,20,23)/t7-,14+/m1/s1
InChIKeyUFAYHYRAPUUPEO-UOWDBTKRSA-N
MW356.33 g/mol
LogP1.35
Rot. Bonds7

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 170347640) has the molecular formula C16H18F2N2O5 and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide
PubChem CID170347640
Molecular FormulaC16H18F2N2O5
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCC(F)F)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C16H18F2N2O5/c1-7(21)14(15(19)22)20-16(23)13-8(2)25-11-4-3-9(5-10(11)13)24-6-12(17)18/h3-5,7,12,14,21H,6H2,1-2H3,(H2,19,22)(H,20,23)/t7-,14+/m1/s1
InChIKeyUFAYHYRAPUUPEO-UOWDBTKRSA-N
XLogP1.35
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide
CID 163380303
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480431
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380697
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[[2-(difluoromethyl)-3-pyridinyl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380991
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129124
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]furo[2,3-c]pyridine-3-carboxamide
CID 170599675
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480641
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 94029246
N-[1-amino-3-(difluoromethoxy)-1-hydroxypropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 167093436
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[(2,2-difluorocyclopentyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 170347642

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide (CID 170347640) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCC(F)F)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is UFAYHYRAPUUPEO-UOWDBTKRSA-N. The full InChI is InChI=1S/C16H18F2N2O5/c1-7(21)14(15(19)22)20-16(23)13-8(2)25-11-4-3-9(5-10(11)13)24-6-12(17)18/h3-5,7,12,14,21H,6H2,1-2H3,(H2,19,22)(H,20,23)/t7-,14+/m1/s1.
What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide?
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 170347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).