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

C10H18N4O6S — CID 87838703

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

2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87838703) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87838703
• Molecular Formula: C10H18N4O6S
• Molecular Weight: 322.34 g/mol
• Exact Mass: 322.09
• IUPAC Name: 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CS)C(=O)N(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C10H18N4O6S/c11-5(10(19)20)1-2-7(15)13-6(4-21)9(18)14(12)3-8(16)17/h5-6,21H,1-4,11-12H2,(H,13,15)(H,16,17)(H,19,20)
• InChIKey: TYQKLVIFTPCGPM-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 176.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.34
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87838703) is 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is TYQKLVIFTPCGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O6S/c11-5(10(19)20)1-2-7(15)13-6(4-21)9(18)14(12)3-8(16)17/h5-6,21H,1-4,11-12H2,(H,13,15)(H,16,17)(H,19,20).

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

2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 322.34 g/mol, XLogP of -2.62, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87838703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).