benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate

C29H31NO6 — CID 10743639

IUPACbenzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(27(32)35-20-23-12-8-5-9-13-23)18-21-14-16-24(17-15-21)26(31)34-19-22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,30,33)
InChIKeyGDLUPXWBPGKUIN-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.22
Rot. Bonds9

About benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate

benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate (PubChem CID 10743639) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
PubChem CID10743639
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(27(32)35-20-23-12-8-5-9-13-23)18-21-14-16-24(17-15-21)26(31)34-19-22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,30,33)
InChIKeyGDLUPXWBPGKUIN-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
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
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
CID 59838524
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
CID 54311350

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate (CID 10743639) is benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate.
What is the SMILES notation for benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The canonical SMILES for benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate is CC(C)(C)OC(=O)NC(Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The InChIKey is GDLUPXWBPGKUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-29(2,3)36-28(33)30-25(27(32)35-20-23-12-8-5-9-13-23)18-21-14-16-24(17-15-21)26(31)34-19-22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,30,33).
What are the key properties of benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate is sourced from PubChem (CID 10743639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).