(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid

C21H23N3O5 — CID 125433133

IUPAC(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc(O)c([C@@H](CC(=O)O)c2ccc(OCc3nccn3C)cc2)c(=O)n1C
InChIInChI=1S/C21H23N3O5/c1-13-10-17(25)20(21(28)24(13)3)16(11-19(26)27)14-4-6-15(7-5-14)29-12-18-22-8-9-23(18)2/h4-10,16,25H,11-12H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyRXKMXKWABXGDPB-INIZCTEOSA-N
MW397.43 g/mol
LogP2.32
Rot. Bonds7

About (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid

(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 125433133) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid
PubChem CID125433133
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc(O)c([C@@H](CC(=O)O)c2ccc(OCc3nccn3C)cc2)c(=O)n1C
InChIInChI=1S/C21H23N3O5/c1-13-10-17(25)20(21(28)24(13)3)16(11-19(26)27)14-4-6-15(7-5-14)29-12-18-22-8-9-23(18)2/h4-10,16,25H,11-12H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyRXKMXKWABXGDPB-INIZCTEOSA-N
XLogP2.32
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid (CID 125433133) is (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid is Cc1cc(O)c([C@@H](CC(=O)O)c2ccc(OCc3nccn3C)cc2)c(=O)n1C.
What is the InChIKey of (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is RXKMXKWABXGDPB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-10-17(25)20(21(28)24(13)3)16(11-19(26)27)14-4-6-15(7-5-14)29-12-18-22-8-9-23(18)2/h4-10,16,25H,11-12H2,1-3H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid?
(3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 125433133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).