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

C15H27N5O9S — CID 174506794

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

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid (PubChem CID 174506794) has the molecular formula C15H27N5O9S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
• PubChem CID: 174506794
• Molecular Formula: C15H27N5O9S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)O.NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C5H10N2O3/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3(5(9)10)1-2-4(7)8/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3H,1-2,6H2,(H2,7,8)(H,9,10)
• InChIKey: NWSZNTHSBGNUSL-UHFFFAOYSA-N
• XLogP: -3.54
• TPSA: 265.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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;2,5-diamino-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid (CID 174506794) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid.

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

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

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

The InChIKey is NWSZNTHSBGNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.C5H10N2O3/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3(5(9)10)1-2-4(7)8/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3H,1-2,6H2,(H2,7,8)(H,9,10).

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

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid has a molecular weight of 453.47 g/mol, XLogP of -3.54, 13 rotatable bonds, 9 hydrogen bond donors, and 9 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;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174506794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).