benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H31NO7S — CID 87298182

IUPACbenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO7S/c1-28(2,3)35-27(31)29-19-23(26(30)34-20-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)36-37(32,33)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,29,31)
InChIKeyJJJUIAGEWINGML-UHFFFAOYSA-N
MW525.62 g/mol
LogP4.88
Rot. Bonds10

About benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 87298182) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID87298182
Molecular FormulaC28H31NO7S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Namebenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO7S/c1-28(2,3)35-27(31)29-19-23(26(30)34-20-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)36-37(32,33)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,29,31)
InChIKeyJJJUIAGEWINGML-UHFFFAOYSA-N
XLogP4.88
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139834003
benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54348171
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 87298182) is benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JJJUIAGEWINGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-28(2,3)35-27(31)29-19-23(26(30)34-20-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)36-37(32,33)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,29,31).
What are the key properties of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 525.62 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 87298182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).