5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

C29H30N2O5 — CID 158509206

IUPAC5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2cc3ncccc3o2)cc1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C29H30N2O5/c1-19(2)25(31-22-12-8-20(9-13-22)26(32)5-3-7-29(33)34)18-35-23-14-10-21(11-15-23)28-17-24-27(36-28)6-4-16-30-24/h4,6,8-17,19,25,31H,3,5,7,18H2,1-2H3,(H,33,34)/t25-/m1/s1
InChIKeyHKVLGXNHVYHHHF-RUZDIDTESA-N
MW486.57 g/mol
LogP6.45
Rot. Bonds12

About 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 158509206) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID158509206
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2cc3ncccc3o2)cc1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C29H30N2O5/c1-19(2)25(31-22-12-8-20(9-13-22)26(32)5-3-7-29(33)34)18-35-23-14-10-21(11-15-23)28-17-24-27(36-28)6-4-16-30-24/h4,6,8-17,19,25,31H,3,5,7,18H2,1-2H3,(H,33,34)/t25-/m1/s1
InChIKeyHKVLGXNHVYHHHF-RUZDIDTESA-N
XLogP6.45
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
CID 158980065
5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
CID 159475007
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 149384705
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 162240332
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
CID 151834711

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 158509206) is 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is CC(C)[C@@H](COc1ccc(-c2cc3ncccc3o2)cc1)Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is HKVLGXNHVYHHHF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19(2)25(31-22-12-8-20(9-13-22)26(32)5-3-7-29(33)34)18-35-23-14-10-21(11-15-23)28-17-24-27(36-28)6-4-16-30-24/h4,6,8-17,19,25,31H,3,5,7,18H2,1-2H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 486.57 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158509206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).