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

C20H28N2O5 — CID 171349518

IUPACethyl (2S)-4-(benzylcarbamoyl)-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)NCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-6-26-18(24)16(22-19(25)27-20(3,4)5)12-14(2)17(23)21-13-15-10-8-7-9-11-15/h7-11,16H,2,6,12-13H2,1,3-5H3,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyIGPITMBXEZXIPP-INIZCTEOSA-N
MW376.45 g/mol
LogP2.71
Rot. Bonds8

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

ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 171349518) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID171349518
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl (2S)-4-(benzylcarbamoyl)-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)NCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-6-26-18(24)16(22-19(25)27-20(3,4)5)12-14(2)17(23)21-13-15-10-8-7-9-11-15/h7-11,16H,2,6,12-13H2,1,3-5H3,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyIGPITMBXEZXIPP-INIZCTEOSA-N
XLogP2.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.71
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 ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 171349518) is ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl (2S)-4-(benzylcarbamoyl)-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)NCc1ccccc1.
What is the InChIKey of ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is IGPITMBXEZXIPP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-6-26-18(24)16(22-19(25)27-20(3,4)5)12-14(2)17(23)21-13-15-10-8-7-9-11-15/h7-11,16H,2,6,12-13H2,1,3-5H3,(H,21,23)(H,22,25)/t16-/m0/s1.
What are the key properties of ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 376.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 171349518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).