(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid

C20H26N2O6 — CID 13295426

IUPAC(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyKRNSPQJSDVYTBC-BPUTZDHNSA-N
MW390.44 g/mol
LogP1.13
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 13295426) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID13295426
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyKRNSPQJSDVYTBC-BPUTZDHNSA-N
XLogP1.13
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid (CID 13295426) is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is KRNSPQJSDVYTBC-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13295426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).