(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C16H27NO17 — CID 160666361

About (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 160666361) has the molecular formula C16H27NO17 and a molecular weight of 505.38 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 160666361
• Molecular Formula: C16H27NO17
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.13
• IUPAC Name: (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: N[C@@H](CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C6H8O7.C6H12O6.C4H7NO4/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;5-2(4(8)9)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3-6,8-12H,2H2;2H,1,5H2,(H,6,7)(H,8,9)/t;3-,4-,5-,6-;2-/m.10/s1
• InChIKey: RMIVJNKKIBQENJ-ZWXGXGGXSA-N
• XLogP: -5.75
• TPSA: 350.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 160666361) is (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is N[C@@H](CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is RMIVJNKKIBQENJ-ZWXGXGGXSA-N. The full InChI is InChI=1S/C6H8O7.C6H12O6.C4H7NO4/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;5-2(4(8)9)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3-6,8-12H,2H2;2H,1,5H2,(H,6,7)(H,8,9)/t;3-,4-,5-,6-;2-/m.10/s1.

What are the key properties of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 505.38 g/mol, XLogP of -5.75, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 160666361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).