2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate

C29H53NO6S — CID 90146135

About 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate (PubChem CID 90146135) has the molecular formula C29H53NO6S and a molecular weight of 543.81 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
• PubChem CID: 90146135
• Molecular Formula: C29H53NO6S
• Molecular Weight: 543.81 g/mol
• Exact Mass: 543.36
• IUPAC Name: 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
• SMILES: C=CCOC(=O)[C@H](CSCCOC(=O)CCCCCCCCCCCCCCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H53NO6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)34-22-23-37-24-25(27(32)35-21-7-2)30-28(33)36-29(3,4)5/h7,25H,2,6,8-24H2,1,3-5H3,(H,30,33)/t25-/m0/s1
• InChIKey: YPYHRLPWJSBAPB-VWLOTQADSA-N
• XLogP: 7.37
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.81
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate?

The IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate (CID 90146135) is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate.

What is the SMILES notation for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate?

The canonical SMILES for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate is C=CCOC(=O)[C@H](CSCCOC(=O)CCCCCCCCCCCCCCC)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate?

The InChIKey is YPYHRLPWJSBAPB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H53NO6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)34-22-23-37-24-25(27(32)35-21-7-2)30-28(33)36-29(3,4)5/h7,25H,2,6,8-24H2,1,3-5H3,(H,30,33)/t25-/m0/s1.

What are the key properties of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate?

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate has a molecular weight of 543.81 g/mol, XLogP of 7.37, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 90146135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).