2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate

C28H57N5O20S3 — CID 160509016

About 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate

2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate (PubChem CID 160509016) has the molecular formula C28H57N5O20S3 and a molecular weight of 879.98 g/mol. Its IUPAC name is 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate
• PubChem CID: 160509016
• Molecular Formula: C28H57N5O20S3
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.28
• IUPAC Name: 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate
• SMILES: C.NC(CCC(=O)NC(CS)CNC(=O)C(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.O.O=C(O)[C@@H]1CS[C@H](C(O)C(O)C(O)CO)N1.O=CCC(O)C(O)C(O)CO
• InChI: InChI=1S/C10H17N3O6S.C8H15NO6S.C6H12O5.C3H7NO2S.CH4.H2O/c11-6(9(16)17)1-2-7(14)13-5(4-20)3-12-8(15)10(18)19;10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15;7-2-1-4(9)6(11)5(10)3-8;4-2(1-7)3(5)6;;/h5-6,20H,1-4,11H2,(H,12,15)(H,13,14)(H,16,17)(H,18,19);3-7,9-13H,1-2H2,(H,14,15);2,4-6,8-11H,1,3H2;2,7H,1,4H2,(H,5,6);1H4;1H2/t;3-,4?,5?,6?,7+;;2-;;/m.0.0../s1
• InChIKey: MYCQAUJNUYWBMS-UUMFCCKBSA-N
• XLogP: -8.24
• TPSA: 481.88 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	-8.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate?

The IUPAC name of 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate (CID 160509016) is 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate.

What is the SMILES notation for 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate?

The canonical SMILES for 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate is C.NC(CCC(=O)NC(CS)CNC(=O)C(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.O.O=C(O)[C@@H]1CS[C@H](C(O)C(O)C(O)CO)N1.O=CCC(O)C(O)C(O)CO.

What is the InChIKey of 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate?

The InChIKey is MYCQAUJNUYWBMS-UUMFCCKBSA-N. The full InChI is InChI=1S/C10H17N3O6S.C8H15NO6S.C6H12O5.C3H7NO2S.CH4.H2O/c11-6(9(16)17)1-2-7(14)13-5(4-20)3-12-8(15)10(18)19;10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15;7-2-1-4(9)6(11)5(10)3-8;4-2(1-7)3(5)6;;/h5-6,20H,1-4,11H2,(H,12,15)(H,13,14)(H,16,17)(H,18,19);3-7,9-13H,1-2H2,(H,14,15);2,4-6,8-11H,1,3H2;2,7H,1,4H2,(H,5,6);1H4;1H2/t;3-,4?,5?,6?,7+;;2-;;/m.0.0../s1.

What are the key properties of 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate?

2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate has a molecular weight of 879.98 g/mol, XLogP of -8.24, 20 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate is sourced from PubChem (CID 160509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).