ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate

C25H32N2O6 — CID 155725666

IUPACethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate
SMILESCCOC(=O)c1cccc([C@@H](CCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H32N2O6/c1-5-31-22(28)20-13-9-12-19(16-20)21(14-15-26-23(29)33-25(2,3)4)27-24(30)32-17-18-10-7-6-8-11-18/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyGNUPSMOUTMGWKJ-OAQYLSRUSA-N
MW456.54 g/mol
LogP4.75
Rot. Bonds9

About ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate

ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate (PubChem CID 155725666) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate
PubChem CID155725666
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nameethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate
SMILESCCOC(=O)c1cccc([C@@H](CCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H32N2O6/c1-5-31-22(28)20-13-9-12-19(16-20)21(14-15-26-23(29)33-25(2,3)4)27-24(30)32-17-18-10-7-6-8-11-18/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyGNUPSMOUTMGWKJ-OAQYLSRUSA-N
XLogP4.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate with MolForge

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Related Compounds

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 138110003
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 59008227
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate
CID 168991279
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate?
The IUPAC name of ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate (CID 155725666) is ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate.
What is the SMILES notation for ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate?
The canonical SMILES for ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate is CCOC(=O)c1cccc([C@@H](CCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate?
The InChIKey is GNUPSMOUTMGWKJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-31-22(28)20-13-9-12-19(16-20)21(14-15-26-23(29)33-25(2,3)4)27-24(30)32-17-18-10-7-6-8-11-18/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,26,29)(H,27,30)/t21-/m1/s1.
What are the key properties of ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate?
ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate has a molecular weight of 456.54 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate is sourced from PubChem (CID 155725666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).