ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate

C99H122N16O30 — CID 167655172

IUPACethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate
SMILESCCCCOCCCCN(C(=O)NCC(=O)OCC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C(C)CC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CC(C)C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CCCCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H36N4O9.C21H29N3O6.2C17H21N3O5.C14H15N3O5/c1-5-41-24(35)19-31-27(38)33(34-25(36)22-15-9-10-16-23(22)26(34)37)18-12-11-17-32(29(40)43-30(2,3)4)28(39)42-20-21-13-7-6-8-14-21;1-3-5-13-29-14-9-8-12-23(21(28)22-15-18(25)30-4-2)24-19(26)16-10-6-7-11-17(16)20(24)27;1-4-25-14(21)9-18-17(24)19(10-11(2)3)20-15(22)12-7-5-6-8-13(12)16(20)23;1-4-11(3)19(17(24)18-10-14(21)25-5-2)20-15(22)12-8-6-7-9-13(12)16(20)23;1-3-22-11(18)8-15-14(21)16(2)17-12(19)9-6-4-5-7-10(9)13(17)20/h6-10,13-16H,5,11-12,17-20H2,1-4H3,(H,31,38);6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,22,28);5-8,11H,4,9-10H2,1-3H3,(H,18,24);6-9,11H,4-5,10H2,1-3H3,(H,18,24);4-7H,3,8H2,1-2H3,(H,15,21)
InChIKeyRDPARBISPBOJDL-UHFFFAOYSA-N
MW2016.15 g/mol
LogP9.90
Rot. Bonds39

About ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate

ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate (PubChem CID 167655172) has the molecular formula C99H122N16O30 and a molecular weight of 2016.15 g/mol. Its IUPAC name is ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate
PubChem CID167655172
Molecular FormulaC99H122N16O30
Molecular Weight2016.15 g/mol
Exact Mass2014.85
IUPAC Nameethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate
SMILESCCCCOCCCCN(C(=O)NCC(=O)OCC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C(C)CC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CC(C)C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CCCCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H36N4O9.C21H29N3O6.2C17H21N3O5.C14H15N3O5/c1-5-41-24(35)19-31-27(38)33(34-25(36)22-15-9-10-16-23(22)26(34)37)18-12-11-17-32(29(40)43-30(2,3)4)28(39)42-20-21-13-7-6-8-14-21;1-3-5-13-29-14-9-8-12-23(21(28)22-15-18(25)30-4-2)24-19(26)16-10-6-7-11-17(16)20(24)27;1-4-25-14(21)9-18-17(24)19(10-11(2)3)20-15(22)12-7-5-6-8-13(12)16(20)23;1-4-11(3)19(17(24)18-10-14(21)25-5-2)20-15(22)12-8-6-7-9-13(12)16(20)23;1-3-22-11(18)8-15-14(21)16(2)17-12(19)9-6-4-5-7-10(9)13(17)20/h6-10,13-16H,5,11-12,17-20H2,1-4H3,(H,31,38);6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,22,28);5-8,11H,4,9-10H2,1-3H3,(H,18,24);6-9,11H,4-5,10H2,1-3H3,(H,18,24);4-7H,3,8H2,1-2H3,(H,15,21)
InChIKeyRDPARBISPBOJDL-UHFFFAOYSA-N
XLogP9.90
TPSA545.17 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.15
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate
CID 155281092
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
CID 129232106
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
CID 68557343
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 54451932
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
CID 159668272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate (CID 167655172) is ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate is CCCCOCCCCN(C(=O)NCC(=O)OCC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C(C)CC)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CC(C)C)N1C(=O)c2ccccc2C1=O.CCOC(=O)CNC(=O)N(CCCCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate?
The InChIKey is RDPARBISPBOJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O9.C21H29N3O6.2C17H21N3O5.C14H15N3O5/c1-5-41-24(35)19-31-27(38)33(34-25(36)22-15-9-10-16-23(22)26(34)37)18-12-11-17-32(29(40)43-30(2,3)4)28(39)42-20-21-13-7-6-8-14-21;1-3-5-13-29-14-9-8-12-23(21(28)22-15-18(25)30-4-2)24-19(26)16-10-6-7-11-17(16)20(24)27;1-4-25-14(21)9-18-17(24)19(10-11(2)3)20-15(22)12-7-5-6-8-13(12)16(20)23;1-4-11(3)19(17(24)18-10-14(21)25-5-2)20-15(22)12-8-6-7-9-13(12)16(20)23;1-3-22-11(18)8-15-14(21)16(2)17-12(19)9-6-4-5-7-10(9)13(17)20/h6-10,13-16H,5,11-12,17-20H2,1-4H3,(H,31,38);6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,22,28);5-8,11H,4,9-10H2,1-3H3,(H,18,24);6-9,11H,4-5,10H2,1-3H3,(H,18,24);4-7H,3,8H2,1-2H3,(H,15,21).
What are the key properties of ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate?
ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate has a molecular weight of 2016.15 g/mol, XLogP of 9.90, 39 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[butan-2-yl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[4-butoxybutyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-methylcarbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]butyl]carbamoyl]amino]acetate;ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(2-methylpropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 167655172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).