ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate

C27H47NO4S — CID 87525115

IUPACethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)CC(=O)C(C)=C(C)C(C)C)NC(C)CC(=O)C(C)=C(C)C(C)C
InChIInChI=1S/C27H47NO4S/c1-12-32-27(31)24(28-18(6)13-25(29)22(10)20(8)16(2)3)15-33-19(7)14-26(30)23(11)21(9)17(4)5/h16-19,24,28H,12-15H2,1-11H3
InChIKeyAOQSQXZANMNPER-UHFFFAOYSA-N
MW481.74 g/mol
LogP5.92
Rot. Bonds15

About ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate

ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate (PubChem CID 87525115) has the molecular formula C27H47NO4S and a molecular weight of 481.74 g/mol. Its IUPAC name is ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate
PubChem CID87525115
Molecular FormulaC27H47NO4S
Molecular Weight481.74 g/mol
Exact Mass481.32
IUPAC Nameethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)CC(=O)C(C)=C(C)C(C)C)NC(C)CC(=O)C(C)=C(C)C(C)C
InChIInChI=1S/C27H47NO4S/c1-12-32-27(31)24(28-18(6)13-25(29)22(10)20(8)16(2)3)15-33-19(7)14-26(30)23(11)21(9)17(4)5/h16-19,24,28H,12-15H2,1-11H3
InChIKeyAOQSQXZANMNPER-UHFFFAOYSA-N
XLogP5.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-5,6,7-trimethyl-4-oxooct-5-en-2-yl]amino]-3-[(E)-5,6,7-trimethyl-4-oxooct-5-en-2-yl]sulfanylpropanoate
CID 173099432
ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 175536114
ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 175447072
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl (2S)-2-[[(2S)-3-oxobutan-2-yl]amino]pentanoate
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CID 10635994
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755655
ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107771748
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate (CID 87525115) is ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate is CCOC(=O)C(CSC(C)CC(=O)C(C)=C(C)C(C)C)NC(C)CC(=O)C(C)=C(C)C(C)C.
What is the InChIKey of ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate?
The InChIKey is AOQSQXZANMNPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4S/c1-12-32-27(31)24(28-18(6)13-25(29)22(10)20(8)16(2)3)15-33-19(7)14-26(30)23(11)21(9)17(4)5/h16-19,24,28H,12-15H2,1-11H3.
What are the key properties of ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate?
ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate has a molecular weight of 481.74 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate is sourced from PubChem (CID 87525115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).