dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate

C28H37NO6 — CID 139260871

IUPACdibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
SMILESCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H37NO6/c1-5-6-9-18-23(29-27(32)35-28(2,3)4)24(25(30)33-19-21-14-10-7-11-15-21)26(31)34-20-22-16-12-8-13-17-22/h7-8,10-17,23-24H,5-6,9,18-20H2,1-4H3,(H,29,32)/t23-/m0/s1
InChIKeyVSLRASBAZXOFPR-QHCPKHFHSA-N
MW483.61 g/mol
LogP5.56
Rot. Bonds12

About dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate

dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate (PubChem CID 139260871) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
PubChem CID139260871
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Namedibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
SMILESCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H37NO6/c1-5-6-9-18-23(29-27(32)35-28(2,3)4)24(25(30)33-19-21-14-10-7-11-15-21)26(31)34-20-22-16-12-8-13-17-22/h7-8,10-17,23-24H,5-6,9,18-20H2,1-4H3,(H,29,32)/t23-/m0/s1
InChIKeyVSLRASBAZXOFPR-QHCPKHFHSA-N
XLogP5.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate (CID 139260871) is dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate is CCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate?
The InChIKey is VSLRASBAZXOFPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37NO6/c1-5-6-9-18-23(29-27(32)35-28(2,3)4)24(25(30)33-19-21-14-10-7-11-15-21)26(31)34-20-22-16-12-8-13-17-22/h7-8,10-17,23-24H,5-6,9,18-20H2,1-4H3,(H,29,32)/t23-/m0/s1.
What are the key properties of dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate?
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate has a molecular weight of 483.61 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate is sourced from PubChem (CID 139260871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).