2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid

C28H27ClFNO4 — CID 124985091

IUPAC2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C28H27ClFNO4/c1-28(15-20-2-8-23(29)9-3-20)16-22-14-19(6-12-25(22)35-28)7-13-26(32)31(18-27(33)34)17-21-4-10-24(30)11-5-21/h2-6,8-12,14H,7,13,15-18H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyNPLIGQTYYMYBPF-NDEPHWFRSA-N
MW495.98 g/mol
LogP5.46
Rot. Bonds9

About 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid

2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid (PubChem CID 124985091) has the molecular formula C28H27ClFNO4 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid
PubChem CID124985091
Molecular FormulaC28H27ClFNO4
Molecular Weight495.98 g/mol
Exact Mass495.16
IUPAC Name2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C28H27ClFNO4/c1-28(15-20-2-8-23(29)9-3-20)16-22-14-19(6-12-25(22)35-28)7-13-26(32)31(18-27(33)34)17-21-4-10-24(30)11-5-21/h2-6,8-12,14H,7,13,15-18H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyNPLIGQTYYMYBPF-NDEPHWFRSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid (CID 124985091) is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1.
What is the InChIKey of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is NPLIGQTYYMYBPF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-28(15-20-2-8-23(29)9-3-20)16-22-14-19(6-12-25(22)35-28)7-13-26(32)31(18-27(33)34)17-21-4-10-24(30)11-5-21/h2-6,8-12,14H,7,13,15-18H2,1H3,(H,33,34)/t28-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid?
2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 495.98 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124985091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).