(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine

C15H27N3O4 — CID 131713003

IUPAC(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine
SMILESC1CCNC1.CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C11H18N2O4.C4H9N/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7;1-2-4-5-3-1/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17);5H,1-4H2/t7-,8-;/m0./s1
InChIKeyJXSFKNQLFBAQAF-WSZWBAFRSA-N
MW313.40 g/mol
LogP0.25
Rot. Bonds5

About (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine

(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine (PubChem CID 131713003) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine
PubChem CID131713003
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine
SMILESC1CCNC1.CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C11H18N2O4.C4H9N/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7;1-2-4-5-3-1/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17);5H,1-4H2/t7-,8-;/m0./s1
InChIKeyJXSFKNQLFBAQAF-WSZWBAFRSA-N
XLogP0.25
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine (CID 131713003) is (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine is C1CCNC1.CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine?
The InChIKey is JXSFKNQLFBAQAF-WSZWBAFRSA-N. The full InChI is InChI=1S/C11H18N2O4.C4H9N/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7;1-2-4-5-3-1/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17);5H,1-4H2/t7-,8-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine?
(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine has a molecular weight of 313.40 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid;pyrrolidine is sourced from PubChem (CID 131713003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).