[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate

C23H28N2O5 — CID 7149760

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-21(30-20-7-5-4-6-8-20)23(27)29-17(2)22(26)24-18-9-11-19(12-10-18)25-13-15-28-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyZRSLZYAERMNCMB-UWJYYQICSA-N
MW412.49 g/mol
LogP3.25
Rot. Bonds8

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate (PubChem CID 7149760) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
PubChem CID7149760
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-21(30-20-7-5-4-6-8-20)23(27)29-17(2)22(26)24-18-9-11-19(12-10-18)25-13-15-28-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyZRSLZYAERMNCMB-UWJYYQICSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7229778
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
2-(4-ethoxyphenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 53267110
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 41408806
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
(2R)-N-[4-(morpholine-4-carbonyl)phenyl]-2-phenoxybutanamide
CID 42579548
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
N-(5-morpholin-4-yl-2-pyridinyl)-2-phenoxybutanamide
CID 43049101
(2S)-N-(5-morpholin-4-yl-2-pyridinyl)-2-phenoxybutanamide
CID 51886390
(2R)-2-(3-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7781817
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate (CID 7149760) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The InChIKey is ZRSLZYAERMNCMB-UWJYYQICSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-21(30-20-7-5-4-6-8-20)23(27)29-17(2)22(26)24-18-9-11-19(12-10-18)25-13-15-28-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H,24,26)/t17-,21-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate has a molecular weight of 412.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).