methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate

C18H23NO6 — CID 15546786

IUPACmethyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate
SMILESC#Cc1c(CC[C@H](NC(C)=O)C(=O)OC)cc(OC)c(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-7-13-12(8-9-14(18(21)25-6)19-11(2)20)10-15(22-3)17(24-5)16(13)23-4/h1,10,14H,8-9H2,2-6H3,(H,19,20)/t14-/m0/s1
InChIKeyKKGZZKSGTSDWGD-AWEZNQCLSA-N
MW349.38 g/mol
LogP1.30
Rot. Bonds8

About methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate

methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate (PubChem CID 15546786) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate
PubChem CID15546786
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate
SMILESC#Cc1c(CC[C@H](NC(C)=O)C(=O)OC)cc(OC)c(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-7-13-12(8-9-14(18(21)25-6)19-11(2)20)10-15(22-3)17(24-5)16(13)23-4/h1,10,14H,8-9H2,2-6H3,(H,19,20)/t14-/m0/s1
InChIKeyKKGZZKSGTSDWGD-AWEZNQCLSA-N
XLogP1.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate (CID 15546786) is methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate is C#Cc1c(CC[C@H](NC(C)=O)C(=O)OC)cc(OC)c(OC)c1OC.
What is the InChIKey of methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate?
The InChIKey is KKGZZKSGTSDWGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-7-13-12(8-9-14(18(21)25-6)19-11(2)20)10-15(22-3)17(24-5)16(13)23-4/h1,10,14H,8-9H2,2-6H3,(H,19,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate?
methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate has a molecular weight of 349.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate is sourced from PubChem (CID 15546786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).