bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid

C30H56N8O17 — CID 162227125

About bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid

bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 162227125) has the molecular formula C30H56N8O17 and a molecular weight of 800.82 g/mol. Its IUPAC name is bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid
• PubChem CID: 162227125
• Molecular Formula: C30H56N8O17
• Molecular Weight: 800.82 g/mol
• Exact Mass: 800.38
• IUPAC Name: bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid
• SMILES: CC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.Cc1ncc(CO)c(CN[C@@H](CCCCN)C(=O)O)c1O.NC(=O)C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O
• InChI: InChI=1S/C14H23N3O4.C8H15NO6.C4H8N2O3.2C2H5NO2/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15;1-3(11)8(14)7(9)6(13)5(12)4(2-10)15-8;5-2(4(8)9)1-3(6)7;2*3-1-2(4)5/h6,12,17-19H,2-5,7-8,15H2,1H3,(H,20,21);4-7,10,12-14H,2,9H2,1H3;2H,1,5H2,(H2,6,7)(H,8,9);2*1,3H2,(H,4,5)/t12-;4-,5-,6+,7-,8?;2-;;/m010../s1
• InChIKey: ZUXHCQXQUXSTOL-ORJOXBKKSA-N
• XLogP: -6.70
• TPSA: 494.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.82
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid?

The IUPAC name of bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid (CID 162227125) is bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid.

What is the SMILES notation for bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid?

The canonical SMILES for bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid is CC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.Cc1ncc(CO)c(CN[C@@H](CCCCN)C(=O)O)c1O.NC(=O)C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.

What is the InChIKey of bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid?

The InChIKey is ZUXHCQXQUXSTOL-ORJOXBKKSA-N. The full InChI is InChI=1S/C14H23N3O4.C8H15NO6.C4H8N2O3.2C2H5NO2/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15;1-3(11)8(14)7(9)6(13)5(12)4(2-10)15-8;5-2(4(8)9)1-3(6)7;2*3-1-2(4)5/h6,12,17-19H,2-5,7-8,15H2,1H3,(H,20,21);4-7,10,12-14H,2,9H2,1H3;2H,1,5H2,(H2,6,7)(H,8,9);2*1,3H2,(H,4,5)/t12-;4-,5-,6+,7-,8?;2-;;/m010../s1.

What are the key properties of bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid?

bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 800.82 g/mol, XLogP of -6.70, 16 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 162227125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).