2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C20H22N2O7 — CID 118981536

IUPAC2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1
InChIInChI=1S/C20H22N2O7/c1-20(2,28)12-5-3-11(4-6-12)8-22-14-10-29-9-13(14)17(25)16(19(22)27)18(26)21-7-15(23)24/h3-6,25,28H,7-10H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyIAOOIOSKSIPSBX-UHFFFAOYSA-N
MW402.40 g/mol
LogP0.67
Rot. Bonds6

About 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981536) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118981536
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1
InChIInChI=1S/C20H22N2O7/c1-20(2,28)12-5-3-11(4-6-12)8-22-14-10-29-9-13(14)17(25)16(19(22)27)18(26)21-7-15(23)24/h3-6,25,28H,7-10H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyIAOOIOSKSIPSBX-UHFFFAOYSA-N
XLogP0.67
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981536) is 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is CC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1.
What is the InChIKey of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is IAOOIOSKSIPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-20(2,28)12-5-3-11(4-6-12)8-22-14-10-29-9-13(14)17(25)16(19(22)27)18(26)21-7-15(23)24/h3-6,25,28H,7-10H2,1-2H3,(H,21,26)(H,23,24).
What are the key properties of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 402.40 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).