(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

C13H25N3O2S — CID 11666411

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCCCSC
InChIInChI=1S/C13H25N3O2S/c1-3-10(14)13(18)16-8-4-6-11(16)12(17)15-7-5-9-19-2/h10-11H,3-9,14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyXJJMVEWEYTXEPI-QWRGUYRKSA-N
MW287.43 g/mol
LogP0.58
Rot. Bonds7

About (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 11666411) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID11666411
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCCCSC
InChIInChI=1S/C13H25N3O2S/c1-3-10(14)13(18)16-8-4-6-11(16)12(17)15-7-5-9-19-2/h10-11H,3-9,14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyXJJMVEWEYTXEPI-QWRGUYRKSA-N
XLogP0.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(S)-pyrrolidin-2-yl(thiazolidin-3-yl)methanone
CID 44422449
(2S)-aminobutyryl-L-prolinamide
CID 11579307
L-norvalyl-L-prolinamide
CID 11687141
Cyclo(-Met-Pro)
CID 6502027
Cyclo-Met-Pro-diketopiperazine
CID 6428989
(2R)-1-acetyl-N-methylpyrrolidine-2-carboxamide
CID 45116029
(2S)-2-amino-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 7021818
(2S)-aminobutyryl-L-proline (R)-sec-butylamide
CID 11579736
(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 9549203

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 11666411) is (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCCCSC.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is XJJMVEWEYTXEPI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-10(14)13(18)16-8-4-6-11(16)12(17)15-7-5-9-19-2/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-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 287.43 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11666411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).