2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate

C25H30N2O6 — CID 155458267

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCNC(=O)CNC(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H30N2O6/c1-17(19-11-8-12-20(15-19)22(29)18-9-6-5-7-10-18)23(30)32-14-13-26-21(28)16-27-24(31)33-25(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyOWYPOWHKGBPXMS-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.21
Rot. Bonds9

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 155458267) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
PubChem CID155458267
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCNC(=O)CNC(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H30N2O6/c1-17(19-11-8-12-20(15-19)22(29)18-9-6-5-7-10-18)23(30)32-14-13-26-21(28)16-27-24(31)33-25(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyOWYPOWHKGBPXMS-UHFFFAOYSA-N
XLogP3.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142681770
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate
CID 175674186
tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
CID 15718586
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate (CID 155458267) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate is CC(C(=O)OCCNC(=O)CNC(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is OWYPOWHKGBPXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-17(19-11-8-12-20(15-19)22(29)18-9-6-5-7-10-18)23(30)32-14-13-26-21(28)16-27-24(31)33-25(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,26,28)(H,27,31).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 454.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 155458267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).