2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid

C28H28FNO5 — CID 125003534

IUPAC2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H28FNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeySSFIZGLRGQFRKV-NDEPHWFRSA-N
MW477.53 g/mol
LogP4.54
Rot. Bonds9

About 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid

2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 125003534) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
PubChem CID125003534
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H28FNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeySSFIZGLRGQFRKV-NDEPHWFRSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050
2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124999478
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110165331
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 110165258
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 125003974
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100
2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077087
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
CID 110165311
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
CID 129457481
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 125013825
3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
CID 132769576
2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 125006318

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid (CID 125003534) is 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid is COc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccc(F)cc1)C2.
What is the InChIKey of 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is SSFIZGLRGQFRKV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)/t28-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 477.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 125003534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).