3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C15H26N4O7S2 — CID 18233866

About 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18233866) has the molecular formula C15H26N4O7S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18233866
• Molecular Formula: C15H26N4O7S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.12
• IUPAC Name: 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C15H26N4O7S2/c1-7(16)12(22)18-9(5-11(20)21)13(23)19-10(6-27)14(24)17-8(15(25)26)3-4-28-2/h7-10,27H,3-6,16H2,1-2H3,(H,17,24)(H,18,22)(H,19,23)(H,20,21)(H,25,26)
• InChIKey: ZLSSXWGLBKRMHK-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18233866) is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O.

What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZLSSXWGLBKRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S2/c1-7(16)12(22)18-9(5-11(20)21)13(23)19-10(6-27)14(24)17-8(15(25)26)3-4-28-2/h7-10,27H,3-6,16H2,1-2H3,(H,17,24)(H,18,22)(H,19,23)(H,20,21)(H,25,26).

What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 438.53 g/mol, XLogP of -1.97, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).