tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C22H31FN2O5 — CID 171351715

IUPACtert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H31FN2O5/c1-14(18(26)24-13-15-8-10-16(23)11-9-15)12-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-11,17H,1,12-13H2,2-7H3,(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyZTTFKZMEPGERJN-KRWDZBQOSA-N
MW422.50 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 171351715) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID171351715
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H31FN2O5/c1-14(18(26)24-13-15-8-10-16(23)11-9-15)12-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-11,17H,1,12-13H2,2-7H3,(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyZTTFKZMEPGERJN-KRWDZBQOSA-N
XLogP3.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 171351715) is tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is ZTTFKZMEPGERJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-14(18(26)24-13-15-8-10-16(23)11-9-15)12-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-11,17H,1,12-13H2,2-7H3,(H,24,26)(H,25,28)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 422.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 171351715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).