2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid

C27H22F2N2O6 — CID 118872764

IUPAC2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESNC(=O)CCc1c(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)cccc1C(=O)NCC(=O)O
InChIInChI=1S/C27H22F2N2O6/c28-22-12-21(26-20(25(22)29)10-11-36-26)15-4-6-17(7-5-15)37-14-16-2-1-3-19(18(16)8-9-23(30)32)27(35)31-13-24(33)34/h1-7,10-12H,8-9,13-14H2,(H2,30,32)(H,31,35)(H,33,34)
InChIKeyLNRLNRDONDCVEA-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.19
Rot. Bonds10

About 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid

2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid (PubChem CID 118872764) has the molecular formula C27H22F2N2O6 and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid
PubChem CID118872764
Molecular FormulaC27H22F2N2O6
Molecular Weight508.48 g/mol
Exact Mass508.14
IUPAC Name2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESNC(=O)CCc1c(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)cccc1C(=O)NCC(=O)O
InChIInChI=1S/C27H22F2N2O6/c28-22-12-21(26-20(25(22)29)10-11-36-26)15-4-6-17(7-5-15)37-14-16-2-1-3-19(18(16)8-9-23(30)32)27(35)31-13-24(33)34/h1-7,10-12H,8-9,13-14H2,(H2,30,32)(H,31,35)(H,33,34)
InChIKeyLNRLNRDONDCVEA-UHFFFAOYSA-N
XLogP4.19
TPSA131.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid (CID 118872764) is 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid is NC(=O)CCc1c(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)cccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid?
The InChIKey is LNRLNRDONDCVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O6/c28-22-12-21(26-20(25(22)29)10-11-36-26)15-4-6-17(7-5-15)37-14-16-2-1-3-19(18(16)8-9-23(30)32)27(35)31-13-24(33)34/h1-7,10-12H,8-9,13-14H2,(H2,30,32)(H,31,35)(H,33,34).
What are the key properties of 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid?
2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid has a molecular weight of 508.48 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 118872764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).