[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium

C10H18N3O6S+ — CID 23278192

About [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium

[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium (PubChem CID 23278192) has the molecular formula C10H18N3O6S+ and a molecular weight of 308.34 g/mol. Its IUPAC name is [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium
• PubChem CID: 23278192
• Molecular Formula: C10H18N3O6S+
• Molecular Weight: 308.34 g/mol
• Exact Mass: 308.09
• IUPAC Name: [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium
• SMILES: [NH3+]C(CCC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H17N3O6S/c11-5(1-2-7(14)15)9(18)13-6(4-20)10(19)12-3-8(16)17/h5-6,20H,1-4,11H2,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/p+1
• InChIKey: ZZIFPJZQHRJERU-UHFFFAOYSA-O
• XLogP: -2.92
• TPSA: 160.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.34
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium?

The IUPAC name of [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium (CID 23278192) is [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium.

What is the SMILES notation for [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium?

The canonical SMILES for [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium is [NH3+]C(CCC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O.

What is the InChIKey of [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium?

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

What are the key properties of [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium?

[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium has a molecular weight of 308.34 g/mol, XLogP of -2.92, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23278192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).