bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C26H33NO6 — CID 90955617

IUPACbis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCc1ccc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C26H33NO6/c1-6-18-8-12-20(13-9-18)31-23(28)17-16-22(27-25(30)33-26(3,4)5)24(29)32-21-14-10-19(7-2)11-15-21/h8-15,22H,6-7,16-17H2,1-5H3,(H,27,30)/t22-/m0/s1
InChIKeyDROHKRZDGDSXIR-QFIPXVFZSA-N
MW455.55 g/mol
LogP5.00
Rot. Bonds9

About bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 90955617) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namebis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID90955617
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Namebis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCc1ccc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C26H33NO6/c1-6-18-8-12-20(13-9-18)31-23(28)17-16-22(27-25(30)33-26(3,4)5)24(29)32-21-14-10-19(7-2)11-15-21/h8-15,22H,6-7,16-17H2,1-5H3,(H,27,30)/t22-/m0/s1
InChIKeyDROHKRZDGDSXIR-QFIPXVFZSA-N
XLogP5.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 163550987
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 90955617) is bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCc1ccc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc2ccc(CC)cc2)cc1.
What is the InChIKey of bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is DROHKRZDGDSXIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33NO6/c1-6-18-8-12-20(13-9-18)31-23(28)17-16-22(27-25(30)33-26(3,4)5)24(29)32-21-14-10-19(7-2)11-15-21/h8-15,22H,6-7,16-17H2,1-5H3,(H,27,30)/t22-/m0/s1.
What are the key properties of bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 455.55 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 90955617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).