dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate

C28H36NO8P — CID 69453945

IUPACdibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate
SMILESCC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36NO8P/c1-27(2,3)37-26(32)29-18-10-17-28(33,38-34)23(25(31)36-20-22-13-8-5-9-14-22)15-16-24(30)35-19-21-11-6-4-7-12-21/h4-9,11-14,23,33H,10,15-20H2,1-3H3,(H,29,32)
InChIKeyJPLQUBYXEPZSPU-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.15
Rot. Bonds14

About dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate

dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate (PubChem CID 69453945) has the molecular formula C28H36NO8P and a molecular weight of 545.57 g/mol. Its IUPAC name is dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate
PubChem CID69453945
Molecular FormulaC28H36NO8P
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Namedibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate
SMILESCC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36NO8P/c1-27(2,3)37-26(32)29-18-10-17-28(33,38-34)23(25(31)36-20-22-13-8-5-9-14-22)15-16-24(30)35-19-21-11-6-4-7-12-21/h4-9,11-14,23,33H,10,15-20H2,1-3H3,(H,29,32)
InChIKeyJPLQUBYXEPZSPU-UHFFFAOYSA-N
XLogP5.15
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid
CID 87839709
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate?
The IUPAC name of dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate (CID 69453945) is dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate.
What is the SMILES notation for dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate?
The canonical SMILES for dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate is CC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate?
The InChIKey is JPLQUBYXEPZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO8P/c1-27(2,3)37-26(32)29-18-10-17-28(33,38-34)23(25(31)36-20-22-13-8-5-9-14-22)15-16-24(30)35-19-21-11-6-4-7-12-21/h4-9,11-14,23,33H,10,15-20H2,1-3H3,(H,29,32).
What are the key properties of dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate?
dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate has a molecular weight of 545.57 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate is sourced from PubChem (CID 69453945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).