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

C29H31NO6 — CID 102184281

IUPACdibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(23-17-11-6-12-18-23)24(26(31)34-19-21-13-7-4-8-14-21)27(32)35-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)/t25-/m1/s1
InChIKeyUMLVEWFWADKJFE-RUZDIDTESA-N
MW489.57 g/mol
LogP5.36
Rot. Bonds9

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

dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (PubChem CID 102184281) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
PubChem CID102184281
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namedibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(23-17-11-6-12-18-23)24(26(31)34-19-21-13-7-4-8-14-21)27(32)35-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)/t25-/m1/s1
InChIKeyUMLVEWFWADKJFE-RUZDIDTESA-N
XLogP5.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
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
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The IUPAC name of dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (CID 102184281) is dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The InChIKey is UMLVEWFWADKJFE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(23-17-11-6-12-18-23)24(26(31)34-19-21-13-7-4-8-14-21)27(32)35-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)/t25-/m1/s1.
What are the key properties of dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate has a molecular weight of 489.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is sourced from PubChem (CID 102184281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).