prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate

C18H29N3O5 — CID 172991949

IUPACprop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C18H29N3O5/c1-6-10-26-16(24)12(2)20-15(23)13-8-7-9-21(13)14(22)11-19-17(25)18(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23)/t12-,13-/m0/s1
InChIKeyCMBOIMGDTOODSZ-STQMWFEESA-N
MW367.45 g/mol
LogP0.37
Rot. Bonds7

About prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate

prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 172991949) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID172991949
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Nameprop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C18H29N3O5/c1-6-10-26-16(24)12(2)20-15(23)13-8-7-9-21(13)14(22)11-19-17(25)18(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23)/t12-,13-/m0/s1
InChIKeyCMBOIMGDTOODSZ-STQMWFEESA-N
XLogP0.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 172991949) is prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate is C=CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is CMBOIMGDTOODSZ-STQMWFEESA-N. The full InChI is InChI=1S/C18H29N3O5/c1-6-10-26-16(24)12(2)20-15(23)13-8-7-9-21(13)14(22)11-19-17(25)18(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 367.45 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[(2S)-1-[2-(2,2-dimethylpropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 172991949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).