(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid

C24H20N2O5 — CID 69426992

IUPAC(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3cccnc3)ccc2o1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H20N2O5/c1-30-24(29)26(20(23(27)28)12-16-6-3-2-4-7-16)22-14-19-13-17(9-10-21(19)31-22)18-8-5-11-25-15-18/h2-11,13-15,20H,12H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyRNZSPCXINOBGDG-HXUWFJFHSA-N
MW416.43 g/mol
LogP4.76
Rot. Bonds6

About (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid

(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 69426992) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid
PubChem CID69426992
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3cccnc3)ccc2o1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H20N2O5/c1-30-24(29)26(20(23(27)28)12-16-6-3-2-4-7-16)22-14-19-13-17(9-10-21(19)31-22)18-8-5-11-25-15-18/h2-11,13-15,20H,12H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyRNZSPCXINOBGDG-HXUWFJFHSA-N
XLogP4.76
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2S)-2-amino-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 171702919
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
(2S)-2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 11157478
2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 69206372
2-[amino(pyridine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 174613467
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride
CID 24736258
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid (CID 69426992) is (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid is COC(=O)N(c1cc2cc(-c3cccnc3)ccc2o1)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is RNZSPCXINOBGDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-30-24(29)26(20(23(27)28)12-16-6-3-2-4-7-16)22-14-19-13-17(9-10-21(19)31-22)18-8-5-11-25-15-18/h2-11,13-15,20H,12H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid?
(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 416.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69426992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).