methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate

C21H29NO6S — CID 57243231

IUPACmethyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O)cc1
InChIInChI=1S/C21H29NO6S/c1-14(13-29-15(2)23)20(26)22(12-19(25)28-21(3,4)5)17-9-7-16(8-10-17)11-18(24)27-6/h7-10,14H,11-13H2,1-6H3
InChIKeyVZNVLHMOLGGSBK-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.99
Rot. Bonds8

About methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate

methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate (PubChem CID 57243231) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
PubChem CID57243231
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Namemethyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O)cc1
InChIInChI=1S/C21H29NO6S/c1-14(13-29-15(2)23)20(26)22(12-19(25)28-21(3,4)5)17-9-7-16(8-10-17)11-18(24)27-6/h7-10,14H,11-13H2,1-6H3
InChIKeyVZNVLHMOLGGSBK-UHFFFAOYSA-N
XLogP2.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate (CID 57243231) is methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate is COC(=O)Cc1ccc(N(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O)cc1.
What is the InChIKey of methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate?
The InChIKey is VZNVLHMOLGGSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-14(13-29-15(2)23)20(26)22(12-19(25)28-21(3,4)5)17-9-7-16(8-10-17)11-18(24)27-6/h7-10,14H,11-13H2,1-6H3.
What are the key properties of methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate?
methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate has a molecular weight of 423.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate is sourced from PubChem (CID 57243231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).