methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate

C17H22N2O4 — CID 90675750

IUPACmethyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H](CNC(C)=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-13(20)19-12-15(11-14-7-4-3-5-8-14)17(22)18-10-6-9-16(21)23-2/h3-9,15H,10-12H2,1-2H3,(H,18,22)(H,19,20)/b9-6+/t15-/m1/s1
InChIKeyGQEDXUKJLHPTPV-RZIFZGNASA-N
MW318.37 g/mol
LogP0.83
Rot. Bonds8

About methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate

methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate (PubChem CID 90675750) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate
PubChem CID90675750
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H](CNC(C)=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-13(20)19-12-15(11-14-7-4-3-5-8-14)17(22)18-10-6-9-16(21)23-2/h3-9,15H,10-12H2,1-2H3,(H,18,22)(H,19,20)/b9-6+/t15-/m1/s1
InChIKeyGQEDXUKJLHPTPV-RZIFZGNASA-N
XLogP0.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate (CID 90675750) is methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H](CNC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate?
The InChIKey is GQEDXUKJLHPTPV-RZIFZGNASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-13(20)19-12-15(11-14-7-4-3-5-8-14)17(22)18-10-6-9-16(21)23-2/h3-9,15H,10-12H2,1-2H3,(H,18,22)(H,19,20)/b9-6+/t15-/m1/s1.
What are the key properties of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate?
methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate is sourced from PubChem (CID 90675750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).