S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate

C18H27NO5S — CID 11303174

IUPACS-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate
SMILESCOc1cc(OC)c(CSC(=O)[C@H](CC(C)C)NC(C)=O)c(OC)c1
InChIInChI=1S/C18H27NO5S/c1-11(2)7-15(19-12(3)20)18(21)25-10-14-16(23-5)8-13(22-4)9-17(14)24-6/h8-9,11,15H,7,10H2,1-6H3,(H,19,20)/t15-/m0/s1
InChIKeyMFOPDXUSMCTOCX-HNNXBMFYSA-N
MW369.48 g/mol
LogP3.02
Rot. Bonds9

About S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate

S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate (PubChem CID 11303174) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate.

Molecular Properties

Compound NameS-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate
PubChem CID11303174
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC NameS-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate
SMILESCOc1cc(OC)c(CSC(=O)[C@H](CC(C)C)NC(C)=O)c(OC)c1
InChIInChI=1S/C18H27NO5S/c1-11(2)7-15(19-12(3)20)18(21)25-10-14-16(23-5)8-13(22-4)9-17(14)24-6/h8-9,11,15H,7,10H2,1-6H3,(H,19,20)/t15-/m0/s1
InChIKeyMFOPDXUSMCTOCX-HNNXBMFYSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
(2,4,6-trimethoxyphenyl)methylsulfanylmethanol
CID 129121161
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
propan-2-yl 2-(2,4,6-trimethoxyphenyl)acetate
CID 96708288
2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 4837794
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599

Frequently Asked Questions

What is the IUPAC name of S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate?
The IUPAC name of S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate (CID 11303174) is S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate.
What is the SMILES notation for S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate?
The canonical SMILES for S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate is COc1cc(OC)c(CSC(=O)[C@H](CC(C)C)NC(C)=O)c(OC)c1.
What is the InChIKey of S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate?
The InChIKey is MFOPDXUSMCTOCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-11(2)7-15(19-12(3)20)18(21)25-10-14-16(23-5)8-13(22-4)9-17(14)24-6/h8-9,11,15H,7,10H2,1-6H3,(H,19,20)/t15-/m0/s1.
What are the key properties of S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate?
S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate has a molecular weight of 369.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate is sourced from PubChem (CID 11303174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).