2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate

C30H56N2O8S — CID 123467370

About 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate

2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate (PubChem CID 123467370) has the molecular formula C30H56N2O8S and a molecular weight of 604.85 g/mol. Its IUPAC name is 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate.

Molecular Properties

• Compound Name: 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
• PubChem CID: 123467370
• Molecular Formula: C30H56N2O8S
• Molecular Weight: 604.85 g/mol
• Exact Mass: 604.38
• IUPAC Name: 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCCSCC(NC(=O)OC(C)(C)C)C(=O)NC(COCC(C)C)C(=O)OC
• InChI: InChI=1S/C30H56N2O8S/c1-8-9-10-11-12-13-14-15-16-17-26(33)39-18-19-41-22-25(32-29(36)40-30(4,5)6)27(34)31-24(28(35)37-7)21-38-20-23(2)3/h23-25H,8-22H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: NXNQTYUESWAGJQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate?

The IUPAC name of 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate (CID 123467370) is 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate.

What is the SMILES notation for 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate?

The canonical SMILES for 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate is CCCCCCCCCCCC(=O)OCCSCC(NC(=O)OC(C)(C)C)C(=O)NC(COCC(C)C)C(=O)OC.

What is the InChIKey of 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate?

The InChIKey is NXNQTYUESWAGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O8S/c1-8-9-10-11-12-13-14-15-16-17-26(33)39-18-19-41-22-25(32-29(36)40-30(4,5)6)27(34)31-24(28(35)37-7)21-38-20-23(2)3/h23-25H,8-22H2,1-7H3,(H,31,34)(H,32,36).

What are the key properties of 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate?

2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate has a molecular weight of 604.85 g/mol, XLogP of 5.41, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate is sourced from PubChem (CID 123467370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).