(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid

C26H32N2O5 — CID 139667201

IUPAC(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(CNC(CCN1CCOCC1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H32N2O5/c29-25(30)11-12-26(31)33-23(19-21-7-3-1-4-8-21)20-27-24(22-9-5-2-6-10-22)13-14-28-15-17-32-18-16-28/h1-12,23-24,27H,13-20H2,(H,29,30)/b12-11-
InChIKeyIOIOCSOTWFRCFN-QXMHVHEDSA-N
MW452.55 g/mol
LogP2.83
Rot. Bonds12

About (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid

(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 139667201) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID139667201
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(CNC(CCN1CCOCC1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H32N2O5/c29-25(30)11-12-26(31)33-23(19-21-7-3-1-4-8-21)20-27-24(22-9-5-2-6-10-22)13-14-28-15-17-32-18-16-28/h1-12,23-24,27H,13-20H2,(H,29,30)/b12-11-
InChIKeyIOIOCSOTWFRCFN-QXMHVHEDSA-N
XLogP2.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[(1S)-3-morpholin-4-yl-1-phenylpropyl]amino]-3-phenylpropan-2-ol
CID 10736871
(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
CID 67623511
[(2R,5R)-5-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutyl]amino]-1,6-diphenylhexan-2-yl] carbamate
CID 122454929
(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
CID 67622924
[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamic acid
CID 68931667
(2R)-2-(2-morpholin-4-ylethylamino)-3-phenylpropan-1-ol
CID 66961586
2-morpholin-4-ylethyl 2-iodo-2-phenylacetate
CID 162508627
2-morpholin-4-ylethyl N-(2,2-diphenylacetyl)carbamate
CID 54336575
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 139844319

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 139667201) is (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)OC(CNC(CCN1CCOCC1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is IOIOCSOTWFRCFN-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H32N2O5/c29-25(30)11-12-26(31)33-23(19-21-7-3-1-4-8-21)20-27-24(22-9-5-2-6-10-22)13-14-28-15-17-32-18-16-28/h1-12,23-24,27H,13-20H2,(H,29,30)/b12-11-.
What are the key properties of (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 452.55 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 139667201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).