(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid

C31H24ClNO5 — CID 91414114

IUPAC(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C31H24ClNO5/c32-25-10-6-20(7-11-25)21-9-13-28-24(15-21)18-29(38-28)30(35)33-27(31(36)37)17-22-8-12-26(34)16-23(22)14-19-4-2-1-3-5-19/h1-13,15-16,18,27,34H,14,17H2,(H,33,35)(H,36,37)/t27-/m0/s1
InChIKeySYODTTBIEIUEFM-MHZLTWQESA-N
MW525.99 g/mol
LogP6.48
Rot. Bonds8

About (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid

(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid (PubChem CID 91414114) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid
PubChem CID91414114
Molecular FormulaC31H24ClNO5
Molecular Weight525.99 g/mol
Exact Mass525.13
IUPAC Name(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C31H24ClNO5/c32-25-10-6-20(7-11-25)21-9-13-28-24(15-21)18-29(38-28)30(35)33-27(31(36)37)17-22-8-12-26(34)16-23(22)14-19-4-2-1-3-5-19/h1-13,15-16,18,27,34H,14,17H2,(H,33,35)(H,36,37)/t27-/m0/s1
InChIKeySYODTTBIEIUEFM-MHZLTWQESA-N
XLogP6.48
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid
CID 91173645
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid
CID 91015874
5-chloro-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
CID 166227335
2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid
CID 59335849
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57182891
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid (CID 91414114) is (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1.
What is the InChIKey of (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid?
The InChIKey is SYODTTBIEIUEFM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H24ClNO5/c32-25-10-6-20(7-11-25)21-9-13-28-24(15-21)18-29(38-28)30(35)33-27(31(36)37)17-22-8-12-26(34)16-23(22)14-19-4-2-1-3-5-19/h1-13,15-16,18,27,34H,14,17H2,(H,33,35)(H,36,37)/t27-/m0/s1.
What are the key properties of (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid?
(2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid has a molecular weight of 525.99 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91414114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).