2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C11H20N3O9PS — CID 87462971

About 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87462971) has the molecular formula C11H20N3O9PS and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87462971
• Molecular Formula: C11H20N3O9PS
• Molecular Weight: 401.33 g/mol
• Exact Mass: 401.07
• IUPAC Name: 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)CP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C11H20N3O9PS/c12-6(11(19)20)1-2-8(15)13-7(4-25)10(18)14(3-9(16)17)5-24(21,22)23/h6-7,25H,1-5,12H2,(H,13,15)(H,16,17)(H,19,20)(H2,21,22,23)
• InChIKey: JLDJSJZTFHOBJQ-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 207.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.33
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87462971) is 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)CP(=O)(O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JLDJSJZTFHOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O9PS/c12-6(11(19)20)1-2-8(15)13-7(4-25)10(18)14(3-9(16)17)5-24(21,22)23/h6-7,25H,1-5,12H2,(H,13,15)(H,16,17)(H,19,20)(H2,21,22,23).

What are the key properties of 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 401.33 g/mol, XLogP of -2.36, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87462971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).