3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid

C17H18N4O4 — CID 22882876

IUPAC3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid
SMILESC=CN(CCC(=O)O)C(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H18N4O4/c1-2-20(9-8-15(22)23)17(25)19-14-7-10-21(16(14)24)13-5-3-12(11-18)4-6-13/h2-6,14H,1,7-10H2,(H,19,25)(H,22,23)/t14-/m0/s1
InChIKeyQYABIDCUTBLOIZ-AWEZNQCLSA-N
MW342.36 g/mol
LogP1.29
Rot. Bonds6

About 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid

3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid (PubChem CID 22882876) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid
PubChem CID22882876
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid
SMILESC=CN(CCC(=O)O)C(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H18N4O4/c1-2-20(9-8-15(22)23)17(25)19-14-7-10-21(16(14)24)13-5-3-12(11-18)4-6-13/h2-6,14H,1,7-10H2,(H,19,25)(H,22,23)/t14-/m0/s1
InChIKeyQYABIDCUTBLOIZ-AWEZNQCLSA-N
XLogP1.29
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid?
The IUPAC name of 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid (CID 22882876) is 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid is C=CN(CCC(=O)O)C(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid?
The InChIKey is QYABIDCUTBLOIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-20(9-8-15(22)23)17(25)19-14-7-10-21(16(14)24)13-5-3-12(11-18)4-6-13/h2-6,14H,1,7-10H2,(H,19,25)(H,22,23)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid?
3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid has a molecular weight of 342.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoyl-ethenylamino]propanoic acid is sourced from PubChem (CID 22882876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).