methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate

C18H31NO6S — CID 57201825

IUPACmethyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate
SMILESCOC(=O)CCCCN(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O
InChIInChI=1S/C18H31NO6S/c1-13(12-26-14(2)20)17(23)19(10-8-7-9-15(21)24-6)11-16(22)25-18(3,4)5/h13H,7-12H2,1-6H3
InChIKeyHNBWGKNZWFEZNW-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.42
Rot. Bonds10

About methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate

methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate (PubChem CID 57201825) has the molecular formula C18H31NO6S and a molecular weight of 389.51 g/mol. Its IUPAC name is methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate
PubChem CID57201825
Molecular FormulaC18H31NO6S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC Namemethyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate
SMILESCOC(=O)CCCCN(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O
InChIInChI=1S/C18H31NO6S/c1-13(12-26-14(2)20)17(23)19(10-8-7-9-15(21)24-6)11-16(22)25-18(3,4)5/h13H,7-12H2,1-6H3
InChIKeyHNBWGKNZWFEZNW-UHFFFAOYSA-N
XLogP2.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate?
The IUPAC name of methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate (CID 57201825) is methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate?
The canonical SMILES for methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate is COC(=O)CCCCN(CC(=O)OC(C)(C)C)C(=O)C(C)CSC(C)=O.
What is the InChIKey of methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate?
The InChIKey is HNBWGKNZWFEZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S/c1-13(12-26-14(2)20)17(23)19(10-8-7-9-15(21)24-6)11-16(22)25-18(3,4)5/h13H,7-12H2,1-6H3.
What are the key properties of methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate?
methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate has a molecular weight of 389.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate is sourced from PubChem (CID 57201825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).