(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide

C13H25N3O2 — CID 11514390

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIInChI=1S/C13H25N3O2/c1-3-5-8-15-12(17)11-7-6-9-16(11)13(18)10(14)4-2/h10-11H,3-9,14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyZUFOHXXZTMOECH-QWRGUYRKSA-N
MW255.36 g/mol
LogP0.63
Rot. Bonds6

About (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide (PubChem CID 11514390) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide
PubChem CID11514390
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIInChI=1S/C13H25N3O2/c1-3-5-8-15-12(17)11-7-6-9-16(11)13(18)10(14)4-2/h10-11H,3-9,14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyZUFOHXXZTMOECH-QWRGUYRKSA-N
XLogP0.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide (CID 11514390) is (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide?
The InChIKey is ZUFOHXXZTMOECH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-5-8-15-12(17)11-7-6-9-16(11)13(18)10(14)4-2/h10-11H,3-9,14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide has a molecular weight of 255.36 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-N-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11514390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).