methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

C22H32N2O8S — CID 74226792

IUPACmethyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1
InChIInChI=1S/C22H32N2O8S/c1-14(25)16-6-7-18(28-2)20(29-3)19(16)32-13-15-12-24(9-10-31-15)22(27)23-17(8-11-33-5)21(26)30-4/h6-7,15,17H,8-13H2,1-5H3,(H,23,27)/t15?,17-/m0/s1
InChIKeyQKQVKYZKIGWNBB-LWKPJOBUSA-N
MW484.57 g/mol
LogP1.99
Rot. Bonds11

About methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 74226792) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID74226792
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Namemethyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1
InChIInChI=1S/C22H32N2O8S/c1-14(25)16-6-7-18(28-2)20(29-3)19(16)32-13-15-12-24(9-10-31-15)22(27)23-17(8-11-33-5)21(26)30-4/h6-7,15,17H,8-13H2,1-5H3,(H,23,27)/t15?,17-/m0/s1
InChIKeyQKQVKYZKIGWNBB-LWKPJOBUSA-N
XLogP1.99
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (CID 74226792) is methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1.
What is the InChIKey of methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is QKQVKYZKIGWNBB-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-14(25)16-6-7-18(28-2)20(29-3)19(16)32-13-15-12-24(9-10-31-15)22(27)23-17(8-11-33-5)21(26)30-4/h6-7,15,17H,8-13H2,1-5H3,(H,23,27)/t15?,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 484.57 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 74226792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).