(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid

C12H23N3O3 — CID 5329290

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1N
InChIInChI=1S/C12H23N3O3/c1-6(2)4-9(14-7(3)16)11-8(13)5-10(15-11)12(17)18/h6,8-11,15H,4-5,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,9+,10-,11-/m1/s1
InChIKeyOLFYZBCXUWRTSE-LMLFDSFASA-N
MW257.33 g/mol
LogP-0.32
Rot. Bonds5

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid (PubChem CID 5329290) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid
PubChem CID5329290
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1N
InChIInChI=1S/C12H23N3O3/c1-6(2)4-9(14-7(3)16)11-8(13)5-10(15-11)12(17)18/h6,8-11,15H,4-5,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,9+,10-,11-/m1/s1
InChIKeyOLFYZBCXUWRTSE-LMLFDSFASA-N
XLogP-0.32
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid (CID 5329290) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1N.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid?
The InChIKey is OLFYZBCXUWRTSE-LMLFDSFASA-N. The full InChI is InChI=1S/C12H23N3O3/c1-6(2)4-9(14-7(3)16)11-8(13)5-10(15-11)12(17)18/h6,8-11,15H,4-5,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,9+,10-,11-/m1/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-aminopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).