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

C20H27FN2O5 — CID 171355934

IUPACethyl (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)OCC)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O5/c1-6-27-18(25)16(23-19(26)28-20(3,4)5)11-13(2)17(24)22-12-14-7-9-15(21)10-8-14/h7-10,16H,2,6,11-12H2,1,3-5H3,(H,22,24)(H,23,26)/t16-/m0/s1
InChIKeyMWHOUKDZGJODPZ-INIZCTEOSA-N
MW394.44 g/mol
LogP2.84
Rot. Bonds8

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

ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 171355934) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID171355934
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nameethyl (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)OCC)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O5/c1-6-27-18(25)16(23-19(26)28-20(3,4)5)11-13(2)17(24)22-12-14-7-9-15(21)10-8-14/h7-10,16H,2,6,11-12H2,1,3-5H3,(H,22,24)(H,23,26)/t16-/m0/s1
InChIKeyMWHOUKDZGJODPZ-INIZCTEOSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 171355934) is ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl (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)OCC)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is MWHOUKDZGJODPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-6-27-18(25)16(23-19(26)28-20(3,4)5)11-13(2)17(24)22-12-14-7-9-15(21)10-8-14/h7-10,16H,2,6,11-12H2,1,3-5H3,(H,22,24)(H,23,26)/t16-/m0/s1.
What are the key properties of ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 394.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 171355934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).