benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate

C35H36N2O7 — CID 59838524

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)NOCc3ccccc3)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H36N2O7/c1-35(2,3)44-34(40)36-31(33(39)41-23-26-10-6-4-7-11-26)22-25-14-18-29(19-15-25)43-30-20-16-28(17-21-30)32(38)37-42-24-27-12-8-5-9-13-27/h4-21,31H,22-24H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1
InChIKeyOMAZFOFUJDXQCN-HKBQPEDESA-N
MW596.68 g/mol
LogP6.52
Rot. Bonds12

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate (PubChem CID 59838524) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
PubChem CID59838524
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)NOCc3ccccc3)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H36N2O7/c1-35(2,3)44-34(40)36-31(33(39)41-23-26-10-6-4-7-11-26)22-25-14-18-29(19-15-25)43-30-20-16-28(17-21-30)32(38)37-42-24-27-12-8-5-9-13-27/h4-21,31H,22-24H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1
InChIKeyOMAZFOFUJDXQCN-HKBQPEDESA-N
XLogP6.52
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
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
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate
CID 139683857
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate (CID 59838524) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)NOCc3ccccc3)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate?
The InChIKey is OMAZFOFUJDXQCN-HKBQPEDESA-N. The full InChI is InChI=1S/C35H36N2O7/c1-35(2,3)44-34(40)36-31(33(39)41-23-26-10-6-4-7-11-26)22-25-14-18-29(19-15-25)43-30-20-16-28(17-21-30)32(38)37-42-24-27-12-8-5-9-13-27/h4-21,31H,22-24H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate has a molecular weight of 596.68 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 59838524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).