(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

C26H23NO6 — CID 70651836

IUPAC(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4OC)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H23NO6/c1-31-19-11-12-22-18(14-19)15-24(33-22)25(28)27-21(26(29)30)13-16-7-9-17(10-8-16)20-5-3-4-6-23(20)32-2/h3-12,14-15,21H,13H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyTXQPHRDZAMRITN-NRFANRHFSA-N
MW445.47 g/mol
LogP4.54
Rot. Bonds8

About (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (PubChem CID 70651836) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
PubChem CID70651836
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4OC)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H23NO6/c1-31-19-11-12-22-18(14-19)15-24(33-22)25(28)27-21(26(29)30)13-16-7-9-17(10-8-16)20-5-3-4-6-23(20)32-2/h3-12,14-15,21H,13H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyTXQPHRDZAMRITN-NRFANRHFSA-N
XLogP4.54
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651785
3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 56597078
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 88875517
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (CID 70651836) is (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4OC)cc3)C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is TXQPHRDZAMRITN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23NO6/c1-31-19-11-12-22-18(14-19)15-24(33-22)25(28)27-21(26(29)30)13-16-7-9-17(10-8-16)20-5-3-4-6-23(20)32-2/h3-12,14-15,21H,13H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 445.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 70651836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).