(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid

C25H30N2O5 — CID 56642806

IUPAC(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N2O5/c1-19-23(28)27(25(19,24(29)30)17-20-5-3-2-4-6-20)18-21-7-9-22(10-8-21)32-16-13-26-11-14-31-15-12-26/h2-10,19H,11-18H2,1H3,(H,29,30)/t19-,25+/m1/s1
InChIKeyINQONUZORXTJKZ-CLOONOSVSA-N
MW438.52 g/mol
LogP2.44
Rot. Bonds9

About (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 56642806) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID56642806
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N2O5/c1-19-23(28)27(25(19,24(29)30)17-20-5-3-2-4-6-20)18-21-7-9-22(10-8-21)32-16-13-26-11-14-31-15-12-26/h2-10,19H,11-18H2,1H3,(H,29,30)/t19-,25+/m1/s1
InChIKeyINQONUZORXTJKZ-CLOONOSVSA-N
XLogP2.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 56642806) is (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H]1C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is INQONUZORXTJKZ-CLOONOSVSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-19-23(28)27(25(19,24(29)30)17-20-5-3-2-4-6-20)18-21-7-9-22(10-8-21)32-16-13-26-11-14-31-15-12-26/h2-10,19H,11-18H2,1H3,(H,29,30)/t19-,25+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 56642806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).