tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate

C26H27NO5 — CID 91581048

IUPACtert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-20(18-28)17-19-9-11-22(12-10-19)31-24-15-13-23(14-16-24)30-21-7-5-4-6-8-21/h4-16,18,20H,17H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyKBXMJKQJVABBQI-FQEVSTJZSA-N
MW433.50 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate (PubChem CID 91581048) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
PubChem CID91581048
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-20(18-28)17-19-9-11-22(12-10-19)31-24-15-13-23(14-16-24)30-21-7-5-4-6-8-21/h4-16,18,20H,17H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyKBXMJKQJVABBQI-FQEVSTJZSA-N
XLogP5.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
CID 142107001
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate (CID 91581048) is tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is KBXMJKQJVABBQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-20(18-28)17-19-9-11-22(12-10-19)31-24-15-13-23(14-16-24)30-21-7-5-4-6-8-21/h4-16,18,20H,17H2,1-3H3,(H,27,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 433.50 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 91581048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).