tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

C24H29NO4 — CID 14083136

IUPACtert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-16-24(21(26)29-23(2,3)4,17-19-12-8-6-9-13-19)25-22(27)28-18-20-14-10-7-11-15-20/h5-15H,1,16-18H2,2-4H3,(H,25,27)
InChIKeyLTUNKIJEGQRTJD-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 14083136) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID14083136
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-16-24(21(26)29-23(2,3)4,17-19-12-8-6-9-13-19)25-22(27)28-18-20-14-10-7-11-15-20/h5-15H,1,16-18H2,2-4H3,(H,25,27)
InChIKeyLTUNKIJEGQRTJD-UHFFFAOYSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 14083136) is tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is LTUNKIJEGQRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-16-24(21(26)29-23(2,3)4,17-19-12-8-6-9-13-19)25-22(27)28-18-20-14-10-7-11-15-20/h5-15H,1,16-18H2,2-4H3,(H,25,27).
What are the key properties of tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 395.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 14083136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).