(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

C22H26N2O4 — CID 134704176

IUPAC(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCc2cccc(CO)c2)[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15(2)24-19(26)14-28-21(20(24)18-9-4-3-5-10-18)22(27)23-12-16-7-6-8-17(11-16)13-25/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,23,27)/t20-,21+/m1/s1
InChIKeyMNTLPZIJPAGVRG-RTWAWAEBSA-N
MW382.46 g/mol
LogP2.17
Rot. Bonds6

About (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (PubChem CID 134704176) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
PubChem CID134704176
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCc2cccc(CO)c2)[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15(2)24-19(26)14-28-21(20(24)18-9-4-3-5-10-18)22(27)23-12-16-7-6-8-17(11-16)13-25/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,23,27)/t20-,21+/m1/s1
InChIKeyMNTLPZIJPAGVRG-RTWAWAEBSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (CID 134704176) is (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is CC(C)N1C(=O)CO[C@H](C(=O)NCc2cccc(CO)c2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The InChIKey is MNTLPZIJPAGVRG-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)24-19(26)14-28-21(20(24)18-9-4-3-5-10-18)22(27)23-12-16-7-6-8-17(11-16)13-25/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,23,27)/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
(2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[3-(hydroxymethyl)phenyl]methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is sourced from PubChem (CID 134704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).