(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid

C12H18N2O8 — CID 123671043

IUPAC(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid
SMILESC[C@H](C[C@H](NN1C[C@H](C(=O)O)C[C@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O8/c1-5(9(15)16)2-7(11(19)20)13-14-4-6(10(17)18)3-8(14)12(21)22/h5-8,13H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t5-,6-,7+,8+/m1/s1
InChIKeyGIDLYKOLGPBVEM-NGJRWZKOSA-N
MW318.28 g/mol
LogP-1.09
Rot. Bonds8

About (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid

(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 123671043) has the molecular formula C12H18N2O8 and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid
PubChem CID123671043
Molecular FormulaC12H18N2O8
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid
SMILESC[C@H](C[C@H](NN1C[C@H](C(=O)O)C[C@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O8/c1-5(9(15)16)2-7(11(19)20)13-14-4-6(10(17)18)3-8(14)12(21)22/h5-8,13H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t5-,6-,7+,8+/m1/s1
InChIKeyGIDLYKOLGPBVEM-NGJRWZKOSA-N
XLogP-1.09
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic 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,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid (CID 123671043) is (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid is C[C@H](C[C@H](NN1C[C@H](C(=O)O)C[C@H]1C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is GIDLYKOLGPBVEM-NGJRWZKOSA-N. The full InChI is InChI=1S/C12H18N2O8/c1-5(9(15)16)2-7(11(19)20)13-14-4-6(10(17)18)3-8(14)12(21)22/h5-8,13H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t5-,6-,7+,8+/m1/s1.
What are the key properties of (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid?
(2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 318.28 g/mol, XLogP of -1.09, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[(1S,3R)-1,3-dicarboxybutyl]amino]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 123671043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).