ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate

C37H56N4O10 — CID 159668272

IUPACethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)N(CCCN)C(=O)OCc1ccccc1.CCOC(=O)C(C)N(CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O6.C16H24N2O4/c1-6-27-18(24)16(2)23(14-10-13-22-19(25)29-21(3,4)5)20(26)28-15-17-11-8-7-9-12-17;1-3-21-15(19)13(2)18(11-7-10-17)16(20)22-12-14-8-5-4-6-9-14/h7-9,11-12,16H,6,10,13-15H2,1-5H3,(H,22,25);4-6,8-9,13H,3,7,10-12,17H2,1-2H3
InChIKeyMTRQSEZLLBUMEB-UHFFFAOYSA-N
MW716.87 g/mol
LogP5.42
Rot. Bonds17

About ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate

ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate (PubChem CID 159668272) has the molecular formula C37H56N4O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
PubChem CID159668272
Molecular FormulaC37H56N4O10
Molecular Weight716.87 g/mol
Exact Mass716.40
IUPAC Nameethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)N(CCCN)C(=O)OCc1ccccc1.CCOC(=O)C(C)N(CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O6.C16H24N2O4/c1-6-27-18(24)16(2)23(14-10-13-22-19(25)29-21(3,4)5)20(26)28-15-17-11-8-7-9-12-17;1-3-21-15(19)13(2)18(11-7-10-17)16(20)22-12-14-8-5-4-6-9-14/h7-9,11-12,16H,6,10,13-15H2,1-5H3,(H,22,25);4-6,8-9,13H,3,7,10-12,17H2,1-2H3
InChIKeyMTRQSEZLLBUMEB-UHFFFAOYSA-N
XLogP5.42
TPSA176.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid
CID 54301337
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
CID 56954212
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate (CID 159668272) is ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate is CCOC(=O)C(C)N(CCCN)C(=O)OCc1ccccc1.CCOC(=O)C(C)N(CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate?
The InChIKey is MTRQSEZLLBUMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6.C16H24N2O4/c1-6-27-18(24)16(2)23(14-10-13-22-19(25)29-21(3,4)5)20(26)28-15-17-11-8-7-9-12-17;1-3-21-15(19)13(2)18(11-7-10-17)16(20)22-12-14-8-5-4-6-9-14/h7-9,11-12,16H,6,10,13-15H2,1-5H3,(H,22,25);4-6,8-9,13H,3,7,10-12,17H2,1-2H3.
What are the key properties of ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate?
ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate has a molecular weight of 716.87 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 159668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).