propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate

C19H32N3O8PS2 — CID 139380122

About propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate

propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate (PubChem CID 139380122) has the molecular formula C19H32N3O8PS2 and a molecular weight of 525.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate
• PubChem CID: 139380122
• Molecular Formula: C19H32N3O8PS2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)N[P@](=O)(OCCSC=O)OCC1CCC(N(C)/C=C\C(=O)NC=O)S1
• InChI: InChI=1S/C19H32N3O8PS2/c1-14(2)30-19(26)15(3)21-31(27,28-9-10-32-13-24)29-11-16-5-6-18(33-16)22(4)8-7-17(25)20-12-23/h7-8,12-16,18H,5-6,9-11H2,1-4H3,(H,21,27)(H,20,23,25)/b8-7-/t15?,16?,18?,31-/m0/s1
• InChIKey: RSNCKBQJXONONH-AXXYHNOXSA-N
• XLogP: 1.92
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate (CID 139380122) is propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)N[P@](=O)(OCCSC=O)OCC1CCC(N(C)/C=C\C(=O)NC=O)S1.

What is the InChIKey of propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate?

The InChIKey is RSNCKBQJXONONH-AXXYHNOXSA-N. The full InChI is InChI=1S/C19H32N3O8PS2/c1-14(2)30-19(26)15(3)21-31(27,28-9-10-32-13-24)29-11-16-5-6-18(33-16)22(4)8-7-17(25)20-12-23/h7-8,12-16,18H,5-6,9-11H2,1-4H3,(H,21,27)(H,20,23,25)/b8-7-/t15?,16?,18?,31-/m0/s1.

What are the key properties of propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate has a molecular weight of 525.59 g/mol, XLogP of 1.92, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]thiolan-2-yl]methoxy-(2-formylsulfanylethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 139380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).