5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate

C19H35NO5S — CID 167551059

IUPAC5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate
SMILESCCCN(C)C(=O)C(C)CSCCOC(=O)C(C)(C)CC(C)C(=O)OC
InChIInChI=1S/C19H35NO5S/c1-8-9-20(6)16(21)15(3)13-26-11-10-25-18(23)19(4,5)12-14(2)17(22)24-7/h14-15H,8-13H2,1-7H3
InChIKeyCKFHOGRNZMKKRO-UHFFFAOYSA-N
MW389.56 g/mol
LogP2.99
Rot. Bonds12

About 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate

5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate (PubChem CID 167551059) has the molecular formula C19H35NO5S and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate
PubChem CID167551059
Molecular FormulaC19H35NO5S
Molecular Weight389.56 g/mol
Exact Mass389.22
IUPAC Name5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate
SMILESCCCN(C)C(=O)C(C)CSCCOC(=O)C(C)(C)CC(C)C(=O)OC
InChIInChI=1S/C19H35NO5S/c1-8-9-20(6)16(21)15(3)13-26-11-10-25-18(23)19(4,5)12-14(2)17(22)24-7/h14-15H,8-13H2,1-7H3
InChIKeyCKFHOGRNZMKKRO-UHFFFAOYSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate?
The IUPAC name of 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate (CID 167551059) is 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate?
The canonical SMILES for 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate is CCCN(C)C(=O)C(C)CSCCOC(=O)C(C)(C)CC(C)C(=O)OC.
What is the InChIKey of 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate?
The InChIKey is CKFHOGRNZMKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5S/c1-8-9-20(6)16(21)15(3)13-26-11-10-25-18(23)19(4,5)12-14(2)17(22)24-7/h14-15H,8-13H2,1-7H3.
What are the key properties of 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate?
5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate has a molecular weight of 389.56 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-[2-[2-methyl-3-[methyl(propyl)amino]-3-oxopropyl]sulfanylethyl] 2,2,4-trimethylpentanedioate is sourced from PubChem (CID 167551059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).