[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C21H30N2O5 — CID 7573065

IUPAC[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H30N2O5/c1-14(2)20(22-18(24)10-17-8-6-5-7-9-17)21(26)27-13-19(25)23-11-15(3)28-16(4)12-23/h5-9,14-16,20H,10-13H2,1-4H3,(H,22,24)/t15-,16+,20-/m0/s1
InChIKeyFXIKYHKUQJBROP-YRNRMSPPSA-N
MW390.48 g/mol
LogP1.55
Rot. Bonds7

About [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573065) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573065
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H30N2O5/c1-14(2)20(22-18(24)10-17-8-6-5-7-9-17)21(26)27-13-19(25)23-11-15(3)28-16(4)12-23/h5-9,14-16,20H,10-13H2,1-4H3,(H,22,24)/t15-,16+,20-/m0/s1
InChIKeyFXIKYHKUQJBROP-YRNRMSPPSA-N
XLogP1.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573065) is [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is FXIKYHKUQJBROP-YRNRMSPPSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)20(22-18(24)10-17-8-6-5-7-9-17)21(26)27-13-19(25)23-11-15(3)28-16(4)12-23/h5-9,14-16,20H,10-13H2,1-4H3,(H,22,24)/t15-,16+,20-/m0/s1.
What are the key properties of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 390.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).