ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate

C20H28N2O5 — CID 91693473

IUPACethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-5-26-17(23)12-9-13-21-18(24)16(14-15-10-7-6-8-11-15)22-19(25)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)(H,22,25)/b12-9+/t16-/m0/s1
InChIKeySCALKQFCRKPIFW-YHVDPYDOSA-N
MW376.45 g/mol
LogP2.36
Rot. Bonds8

About ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate

ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate (PubChem CID 91693473) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
PubChem CID91693473
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-5-26-17(23)12-9-13-21-18(24)16(14-15-10-7-6-8-11-15)22-19(25)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)(H,22,25)/b12-9+/t16-/m0/s1
InChIKeySCALKQFCRKPIFW-YHVDPYDOSA-N
XLogP2.36
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 ≤ 52.36
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 (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate (CID 91693473) is ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate is CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The InChIKey is SCALKQFCRKPIFW-YHVDPYDOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-5-26-17(23)12-9-13-21-18(24)16(14-15-10-7-6-8-11-15)22-19(25)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)(H,22,25)/b12-9+/t16-/m0/s1.
What are the key properties of ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate is sourced from PubChem (CID 91693473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).