2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid

C21H24N2O7 — CID 118978318

IUPAC2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1
InChIInChI=1S/C21H24N2O7/c1-21(2,29)13-5-3-12(4-6-13)10-23-15-7-8-30-11-14(15)18(26)17(20(23)28)19(27)22-9-16(24)25/h3-6,26,29H,7-11H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyUUXOIDVXIYNNFB-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.72
Rot. Bonds6

About 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978318) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118978318
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1
InChIInChI=1S/C21H24N2O7/c1-21(2,29)13-5-3-12(4-6-13)10-23-15-7-8-30-11-14(15)18(26)17(20(23)28)19(27)22-9-16(24)25/h3-6,26,29H,7-11H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyUUXOIDVXIYNNFB-UHFFFAOYSA-N
XLogP0.72
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.72
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-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (CID 118978318) is 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-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-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid is CC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1.
What is the InChIKey of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is UUXOIDVXIYNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-21(2,29)13-5-3-12(4-6-13)10-23-15-7-8-30-11-14(15)18(26)17(20(23)28)19(27)22-9-16(24)25/h3-6,26,29H,7-11H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 416.43 g/mol, XLogP of 0.72, 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-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).