2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C23H24Cl2N2O5 — CID 90356899

IUPAC2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCC(C(N)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O5/c1-2-4-17(22(26)30)27-20(13-7-9-15(24)10-8-13)21(14-5-3-6-16(25)11-14)32-18(23(27)31)12-19(28)29/h3,5-11,17-18,20-21H,2,4,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m1/s1
InChIKeyQDILNQYTSNQECW-VCCAVGLWSA-N
MW479.36 g/mol
LogP4.13
Rot. Bonds8

About 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90356899) has the molecular formula C23H24Cl2N2O5 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID90356899
Molecular FormulaC23H24Cl2N2O5
Molecular Weight479.36 g/mol
Exact Mass478.11
IUPAC Name2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCC(C(N)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O5/c1-2-4-17(22(26)30)27-20(13-7-9-15(24)10-8-13)21(14-5-3-6-16(25)11-14)32-18(23(27)31)12-19(28)29/h3,5-11,17-18,20-21H,2,4,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m1/s1
InChIKeyQDILNQYTSNQECW-VCCAVGLWSA-N
XLogP4.13
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 90356899) is 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CCCC(C(N)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is QDILNQYTSNQECW-VCCAVGLWSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5/c1-2-4-17(22(26)30)27-20(13-7-9-15(24)10-8-13)21(14-5-3-6-16(25)11-14)32-18(23(27)31)12-19(28)29/h3,5-11,17-18,20-21H,2,4,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m1/s1.
What are the key properties of 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 479.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6R)-4-[(2S)-1-amino-1-oxopentan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).