bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C20H44N6O10 — CID 68976268

About bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid

bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 68976268) has the molecular formula C20H44N6O10 and a molecular weight of 528.60 g/mol. Its IUPAC name is bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 68976268
• Molecular Formula: C20H44N6O10
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.31
• IUPAC Name: bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H14N2O2.C5H9NO2.C5H11NO2.2C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;2*3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2*1,3H2,(H,4,5)/t5-;2*4-;;/m000../s1
• InChIKey: BOOCFUYHLRFOER-QKLPGQGKSA-N
• XLogP: -2.54
• TPSA: 328.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 68976268) is bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is BOOCFUYHLRFOER-QKLPGQGKSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO2.C5H11NO2.2C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;2*3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2*1,3H2,(H,4,5)/t5-;2*4-;;/m000../s1.

What are the key properties of bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 528.60 g/mol, XLogP of -2.54, 10 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).