[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

C21H24N2O6 — CID 7404866

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H24N2O6/c1-14(29-21(26)18-13-17(27-2)7-8-19(18)24)20(25)22-15-3-5-16(6-4-15)23-9-11-28-12-10-23/h3-8,13-14,24H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyPJGPJZKXXHATJY-AWEZNQCLSA-N
MW400.43 g/mol
LogP2.42
Rot. Bonds6

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (PubChem CID 7404866) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
PubChem CID7404866
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H24N2O6/c1-14(29-21(26)18-13-17(27-2)7-8-19(18)24)20(25)22-15-3-5-16(6-4-15)23-9-11-28-12-10-23/h3-8,13-14,24H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyPJGPJZKXXHATJY-AWEZNQCLSA-N
XLogP2.42
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (CID 7404866) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is PJGPJZKXXHATJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14(29-21(26)18-13-17(27-2)7-8-19(18)24)20(25)22-15-3-5-16(6-4-15)23-9-11-28-12-10-23/h3-8,13-14,24H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 400.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7404866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).