tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C22H27NO4 — CID 3543362

IUPACtert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-20(24)15-19(14-17-10-6-4-7-11-17)23-21(25)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)
InChIKeyZEVUWVOKKACHRQ-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.26
Rot. Bonds7

About tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3543362) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID3543362
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-20(24)15-19(14-17-10-6-4-7-11-17)23-21(25)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)
InChIKeyZEVUWVOKKACHRQ-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 3543362) is tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZEVUWVOKKACHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-20(24)15-19(14-17-10-6-4-7-11-17)23-21(25)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 369.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3543362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).