4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H28N4O9S2 — CID 18256553

About 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18256553) has the molecular formula C17H28N4O9S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18256553
• Molecular Formula: C17H28N4O9S2
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.13
• IUPAC Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H28N4O9S2/c1-32-5-4-10(17(29)30)20-16(28)11(6-13(24)25)21-15(27)9(2-3-12(22)23)19-14(26)8(18)7-31/h8-11,31H,2-7,18H2,1H3,(H,19,26)(H,20,28)(H,21,27)(H,22,23)(H,24,25)(H,29,30)
• InChIKey: AZXZKEJXBQYWNS-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	8
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 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18256553) is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AZXZKEJXBQYWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O9S2/c1-32-5-4-10(17(29)30)20-16(28)11(6-13(24)25)21-15(27)9(2-3-12(22)23)19-14(26)8(18)7-31/h8-11,31H,2-7,18H2,1H3,(H,19,26)(H,20,28)(H,21,27)(H,22,23)(H,24,25)(H,29,30).

What are the key properties of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 496.56 g/mol, XLogP of -2.12, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).