2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H24N4O6S2 — CID 172639986

About 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172639986) has the molecular formula C15H24N4O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 172639986
• Molecular Formula: C15H24N4O6S2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.11
• IUPAC Name: 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCCNC(=S)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H24N4O6S2/c1-2-3-6-17-15(26)27-8-10(13(23)18-7-12(21)22)19-11(20)5-4-9(16)14(24)25/h2,9-10H,1,3-8,16H2,(H,17,26)(H,18,23)(H,19,20)(H,21,22)(H,24,25)
• InChIKey: HMAQHCSMSNHSAW-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 172639986) is 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C=CCCNC(=S)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HMAQHCSMSNHSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O6S2/c1-2-3-6-17-15(26)27-8-10(13(23)18-7-12(21)22)19-11(20)5-4-9(16)14(24)25/h2,9-10H,1,3-8,16H2,(H,17,26)(H,18,23)(H,19,20)(H,21,22)(H,24,25).

What are the key properties of 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 420.51 g/mol, XLogP of -0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).