dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate

C27H33NO6 — CID 67061831

IUPACdibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
SMILESC=CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO6/c1-5-12-22(24(29)32-18-20-13-8-6-9-14-20)17-23(28-26(31)34-27(2,3)4)25(30)33-19-21-15-10-7-11-16-21/h5-11,13-16,22-23H,1,12,17-19H2,2-4H3,(H,28,31)/t22?,23-/m1/s1
InChIKeyORNXGISJPWULCB-OZAIVSQSSA-N
MW467.56 g/mol
LogP4.95
Rot. Bonds11

About dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate

dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (PubChem CID 67061831) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
PubChem CID67061831
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Namedibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
SMILESC=CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO6/c1-5-12-22(24(29)32-18-20-13-8-6-9-14-20)17-23(28-26(31)34-27(2,3)4)25(30)33-19-21-15-10-7-11-16-21/h5-11,13-16,22-23H,1,12,17-19H2,2-4H3,(H,28,31)/t22?,23-/m1/s1
InChIKeyORNXGISJPWULCB-OZAIVSQSSA-N
XLogP4.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10474162
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The IUPAC name of dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (CID 67061831) is dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The canonical SMILES for dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is C=CCC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The InChIKey is ORNXGISJPWULCB-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H33NO6/c1-5-12-22(24(29)32-18-20-13-8-6-9-14-20)17-23(28-26(31)34-27(2,3)4)25(30)33-19-21-15-10-7-11-16-21/h5-11,13-16,22-23H,1,12,17-19H2,2-4H3,(H,28,31)/t22?,23-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate has a molecular weight of 467.56 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is sourced from PubChem (CID 67061831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).