(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid

C24H22N2O4 — CID 67904621

IUPAC(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](NC1=CC=CC(Cc2ccc3ccccc3n2)O1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c27-23(24(28)29)22(17-8-2-1-3-9-17)26-21-12-6-10-19(30-21)15-18-14-13-16-7-4-5-11-20(16)25-18/h1-14,19,22-23,26-27H,15H2,(H,28,29)/t19?,22-,23-/m0/s1
InChIKeyRJMXLMCBDJRTHN-MXQSGTKOSA-N
MW402.45 g/mol
LogP3.35
Rot. Bonds7

About (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid

(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid (PubChem CID 67904621) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid
PubChem CID67904621
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](NC1=CC=CC(Cc2ccc3ccccc3n2)O1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c27-23(24(28)29)22(17-8-2-1-3-9-17)26-21-12-6-10-19(30-21)15-18-14-13-16-7-4-5-11-20(16)25-18/h1-14,19,22-23,26-27H,15H2,(H,28,29)/t19?,22-,23-/m0/s1
InChIKeyRJMXLMCBDJRTHN-MXQSGTKOSA-N
XLogP3.35
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid (CID 67904621) is (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid is O=C(O)[C@@H](O)[C@@H](NC1=CC=CC(Cc2ccc3ccccc3n2)O1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid?
The InChIKey is RJMXLMCBDJRTHN-MXQSGTKOSA-N. The full InChI is InChI=1S/C24H22N2O4/c27-23(24(28)29)22(17-8-2-1-3-9-17)26-21-12-6-10-19(30-21)15-18-14-13-16-7-4-5-11-20(16)25-18/h1-14,19,22-23,26-27H,15H2,(H,28,29)/t19?,22-,23-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid?
(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid is sourced from PubChem (CID 67904621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).