ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate

C19H36NO6PS — CID 54216895

IUPACethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
SMILESCCOC(=O)C(=CCCCSCC(N)C(=O)OC)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C19H36NO6PS/c1-6-25-18(21)16(13-27(23,26-7-2)12-15(3)4)10-8-9-11-28-14-17(20)19(22)24-5/h10,15,17H,6-9,11-14,20H2,1-5H3
InChIKeyPZUYEISIKKZLMQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.46
Rot. Bonds15

About ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate

ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate (PubChem CID 54216895) has the molecular formula C19H36NO6PS and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
PubChem CID54216895
Molecular FormulaC19H36NO6PS
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Nameethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
SMILESCCOC(=O)C(=CCCCSCC(N)C(=O)OC)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C19H36NO6PS/c1-6-25-18(21)16(13-27(23,26-7-2)12-15(3)4)10-8-9-11-28-14-17(20)19(22)24-5/h10,15,17H,6-9,11-14,20H2,1-5H3
InChIKeyPZUYEISIKKZLMQ-UHFFFAOYSA-N
XLogP3.46
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The IUPAC name of ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate (CID 54216895) is ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate.
What is the SMILES notation for ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The canonical SMILES for ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate is CCOC(=O)C(=CCCCSCC(N)C(=O)OC)CP(=O)(CC(C)C)OCC.
What is the InChIKey of ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The InChIKey is PZUYEISIKKZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36NO6PS/c1-6-25-18(21)16(13-27(23,26-7-2)12-15(3)4)10-8-9-11-28-14-17(20)19(22)24-5/h10,15,17H,6-9,11-14,20H2,1-5H3.
What are the key properties of ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate has a molecular weight of 437.54 g/mol, XLogP of 3.46, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate is sourced from PubChem (CID 54216895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).