2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal

C16H29N3O12S — CID 174692791

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174692791) has the molecular formula C16H29N3O12S and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 174692791
• Molecular Formula: C16H29N3O12S
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal
• SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C10H17N3O6S.C6H12O6/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;7-1-3(9)5(11)6(12)4(10)2-8/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1,3-6,8-12H,2H2
• InChIKey: WCUHRFPGDJBHAQ-UHFFFAOYSA-N
• XLogP: -5.58
• TPSA: 277.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal (CID 174692791) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal is NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is WCUHRFPGDJBHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.C6H12O6/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;7-1-3(9)5(11)6(12)4(10)2-8/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1,3-6,8-12H,2H2.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal?

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 487.48 g/mol, XLogP of -5.58, 14 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).