(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid

C9H15N3O4 — CID 70330454

IUPAC(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid
SMILESCC(=O)NCC(=O)N1CC[C@@](N)(C(=O)O)C1
InChIInChI=1S/C9H15N3O4/c1-6(13)11-4-7(14)12-3-2-9(10,5-12)8(15)16/h2-5,10H2,1H3,(H,11,13)(H,15,16)/t9-/m0/s1
InChIKeyVGQLOILISGYFNW-VIFPVBQESA-N
MW229.24 g/mol
LogP-1.86
Rot. Bonds3

About (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid

(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid (PubChem CID 70330454) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid
PubChem CID70330454
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid
SMILESCC(=O)NCC(=O)N1CC[C@@](N)(C(=O)O)C1
InChIInChI=1S/C9H15N3O4/c1-6(13)11-4-7(14)12-3-2-9(10,5-12)8(15)16/h2-5,10H2,1H3,(H,11,13)(H,15,16)/t9-/m0/s1
InChIKeyVGQLOILISGYFNW-VIFPVBQESA-N
XLogP-1.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid (CID 70330454) is (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid is CC(=O)NCC(=O)N1CC[C@@](N)(C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid?
The InChIKey is VGQLOILISGYFNW-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6(13)11-4-7(14)12-3-2-9(10,5-12)8(15)16/h2-5,10H2,1H3,(H,11,13)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid?
(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70330454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).