(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C13H23N3O4 — CID 11858290

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-7(2)10(14)11(17)15-8(3)12(18)16-6-4-5-9(16)13(19)20/h7-10H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyZLFHAAGHGQBQQN-GUBZILKMSA-N
MW285.34 g/mol
LogP-0.45
Rot. Bonds5

About (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11858290) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11858290
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-7(2)10(14)11(17)15-8(3)12(18)16-6-4-5-9(16)13(19)20/h7-10H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyZLFHAAGHGQBQQN-GUBZILKMSA-N
XLogP-0.45
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 11858290) is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZLFHAAGHGQBQQN-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-7(2)10(14)11(17)15-8(3)12(18)16-6-4-5-9(16)13(19)20/h7-10H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11858290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).