methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

C21H30N2O6S — CID 74225686

IUPACmethyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2ccc(C(C)=O)c(C)c2)C1
InChIInChI=1S/C21H30N2O6S/c1-14-11-16(5-6-18(14)15(2)24)29-13-17-12-23(8-9-28-17)21(26)22-19(7-10-30-4)20(25)27-3/h5-6,11,17,19H,7-10,12-13H2,1-4H3,(H,22,26)/t17?,19-/m0/s1
InChIKeyIUFKMJGAYVQNRY-NNBQYGFHSA-N
MW438.55 g/mol
LogP2.28
Rot. Bonds9

About methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 74225686) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID74225686
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Namemethyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2ccc(C(C)=O)c(C)c2)C1
InChIInChI=1S/C21H30N2O6S/c1-14-11-16(5-6-18(14)15(2)24)29-13-17-12-23(8-9-28-17)21(26)22-19(7-10-30-4)20(25)27-3/h5-6,11,17,19H,7-10,12-13H2,1-4H3,(H,22,26)/t17?,19-/m0/s1
InChIKeyIUFKMJGAYVQNRY-NNBQYGFHSA-N
XLogP2.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (CID 74225686) is methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2ccc(C(C)=O)c(C)c2)C1.
What is the InChIKey of methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is IUFKMJGAYVQNRY-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-14-11-16(5-6-18(14)15(2)24)29-13-17-12-23(8-9-28-17)21(26)22-19(7-10-30-4)20(25)27-3/h5-6,11,17,19H,7-10,12-13H2,1-4H3,(H,22,26)/t17?,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 438.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 74225686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).