1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate

C80H92N4O24 — CID 158951208

IUPAC1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C22H23NO6.C21H21NO6.C19H25NO6.C18H23NO6/c1-27-20(24)12-13-21(25)28-16-19(14-17-8-4-2-5-9-17)23-22(26)29-15-18-10-6-3-7-11-18;1-26-19(23)12-13-20(24)27-15-17(14-16-8-4-2-5-9-16)22-21(25)28-18-10-6-3-7-11-18;1-19(2,3)26-18(23)20-15(12-14-8-6-5-7-9-14)13-25-17(22)11-10-16(21)24-4;1-13(2)25-18(22)19-15(11-14-7-5-4-6-8-14)12-24-17(21)10-9-16(20)23-3/h2-13,19H,14-16H2,1H3,(H,23,26);2-13,17H,14-15H2,1H3,(H,22,25);5-11,15H,12-13H2,1-4H3,(H,20,23);4-10,13,15H,11-12H2,1-3H3,(H,19,22)/b2*13-12+;11-10+;10-9+/t19-;17-;2*15-/m1111/s1
InChIKeyJLLHZCVFIPBQCS-GAACXSQUSA-N
MW1493.62 g/mol
LogP9.85
Rot. Bonds32

About 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate (PubChem CID 158951208) has the molecular formula C80H92N4O24 and a molecular weight of 1493.62 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
PubChem CID158951208
Molecular FormulaC80H92N4O24
Molecular Weight1493.62 g/mol
Exact Mass1492.61
IUPAC Name1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C22H23NO6.C21H21NO6.C19H25NO6.C18H23NO6/c1-27-20(24)12-13-21(25)28-16-19(14-17-8-4-2-5-9-17)23-22(26)29-15-18-10-6-3-7-11-18;1-26-19(23)12-13-20(24)27-15-17(14-16-8-4-2-5-9-16)22-21(25)28-18-10-6-3-7-11-18;1-19(2,3)26-18(23)20-15(12-14-8-6-5-7-9-14)13-25-17(22)11-10-16(21)24-4;1-13(2)25-18(22)19-15(11-14-7-5-4-6-8-14)12-24-17(21)10-9-16(20)23-3/h2-13,19H,14-16H2,1H3,(H,23,26);2-13,17H,14-15H2,1H3,(H,22,25);5-11,15H,12-13H2,1-4H3,(H,20,23);4-10,13,15H,11-12H2,1-3H3,(H,19,22)/b2*13-12+;11-10+;10-9+/t19-;17-;2*15-/m1111/s1
InChIKeyJLLHZCVFIPBQCS-GAACXSQUSA-N
XLogP9.85
TPSA363.72 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.62
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate with MolForge

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Related Compounds

bis[(2S)-2-(cyclohexyloxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (E)-but-2-enedioate;bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (E)-but-2-enedioate;bis[(2S)-2-(phenoxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate;bis[3-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
CID 160778415
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 57068052
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
CID 170553350
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate
CID 139823651

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate (CID 158951208) is 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OC(C)C.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.COC(=O)/C=C/C(=O)OC[C@@H](Cc1ccccc1)NC(=O)Oc1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate?
The InChIKey is JLLHZCVFIPBQCS-GAACXSQUSA-N. The full InChI is InChI=1S/C22H23NO6.C21H21NO6.C19H25NO6.C18H23NO6/c1-27-20(24)12-13-21(25)28-16-19(14-17-8-4-2-5-9-17)23-22(26)29-15-18-10-6-3-7-11-18;1-26-19(23)12-13-20(24)27-15-17(14-16-8-4-2-5-9-16)22-21(25)28-18-10-6-3-7-11-18;1-19(2,3)26-18(23)20-15(12-14-8-6-5-7-9-14)13-25-17(22)11-10-16(21)24-4;1-13(2)25-18(22)19-15(11-14-7-5-4-6-8-14)12-24-17(21)10-9-16(20)23-3/h2-13,19H,14-16H2,1H3,(H,23,26);2-13,17H,14-15H2,1H3,(H,22,25);5-11,15H,12-13H2,1-4H3,(H,20,23);4-10,13,15H,11-12H2,1-3H3,(H,19,22)/b2*13-12+;11-10+;10-9+/t19-;17-;2*15-/m1111/s1.
What are the key properties of 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate has a molecular weight of 1493.62 g/mol, XLogP of 9.85, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 158951208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).