(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid

C12H20N2O3 — CID 57011528

IUPAC(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid
SMILESC=C(C(=O)N[C@H](C(=O)O)C(C)C)N1CCCC1
InChIInChI=1S/C12H20N2O3/c1-8(2)10(12(16)17)13-11(15)9(3)14-6-4-5-7-14/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyIJKLBVKIODINKL-JTQLQIEISA-N
MW240.30 g/mol
LogP0.82
Rot. Bonds5

About (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid

(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid (PubChem CID 57011528) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid
PubChem CID57011528
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid
SMILESC=C(C(=O)N[C@H](C(=O)O)C(C)C)N1CCCC1
InChIInChI=1S/C12H20N2O3/c1-8(2)10(12(16)17)13-11(15)9(3)14-6-4-5-7-14/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyIJKLBVKIODINKL-JTQLQIEISA-N
XLogP0.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid (CID 57011528) is (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid is C=C(C(=O)N[C@H](C(=O)O)C(C)C)N1CCCC1.
What is the InChIKey of (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid?
The InChIKey is IJKLBVKIODINKL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(2)10(12(16)17)13-11(15)9(3)14-6-4-5-7-14/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid?
(2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-pyrrolidin-1-ylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 57011528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).