3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C16H28N4O8S2 — CID 18255939

About 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18255939) has the molecular formula C16H28N4O8S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18255939
• Molecular Formula: C16H28N4O8S2
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H28N4O8S2/c1-7(21)12(16(27)28)20-14(25)9(3-4-30-2)18-15(26)10(5-11(22)23)19-13(24)8(17)6-29/h7-10,12,21,29H,3-6,17H2,1-2H3,(H,18,26)(H,19,24)(H,20,25)(H,22,23)(H,27,28)
• InChIKey: NKDXXKVFDHLALY-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	-2.61
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 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18255939) is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NKDXXKVFDHLALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8S2/c1-7(21)12(16(27)28)20-14(25)9(3-4-30-2)18-15(26)10(5-11(22)23)19-13(24)8(17)6-29/h7-10,12,21,29H,3-6,17H2,1-2H3,(H,18,26)(H,19,24)(H,20,25)(H,22,23)(H,27,28).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 468.55 g/mol, XLogP of -2.61, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18255939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).