(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

C27H22N2O5 — CID 12990917

IUPAC(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc4[nH]ccc4c3)ccc2o1
InChIInChI=1S/C27H22N2O5/c30-26(31)24(12-17-4-2-1-3-5-17)29-27(32)33-16-22-15-21-14-19(7-9-25(21)34-22)18-6-8-23-20(13-18)10-11-28-23/h1-11,13-15,24,28H,12,16H2,(H,29,32)(H,30,31)/t24-/m1/s1
InChIKeyNUQDHTKANAPVCT-XMMPIXPASA-N
MW454.48 g/mol
LogP5.50
Rot. Bonds7

About (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 12990917) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID12990917
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc4[nH]ccc4c3)ccc2o1
InChIInChI=1S/C27H22N2O5/c30-26(31)24(12-17-4-2-1-3-5-17)29-27(32)33-16-22-15-21-14-19(7-9-25(21)34-22)18-6-8-23-20(13-18)10-11-28-23/h1-11,13-15,24,28H,12,16H2,(H,29,32)(H,30,31)/t24-/m1/s1
InChIKeyNUQDHTKANAPVCT-XMMPIXPASA-N
XLogP5.50
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69427618
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 10137483

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 12990917) is (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc4[nH]ccc4c3)ccc2o1.
What is the InChIKey of (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is NUQDHTKANAPVCT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22N2O5/c30-26(31)24(12-17-4-2-1-3-5-17)29-27(32)33-16-22-15-21-14-19(7-9-25(21)34-22)18-6-8-23-20(13-18)10-11-28-23/h1-11,13-15,24,28H,12,16H2,(H,29,32)(H,30,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 454.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 12990917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).