(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate

C24H36N2O8S2 — CID 145275318

IUPAC(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
SMILESCC(C)CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O.Nc1ccc(OC(=O)OCCSS)cc1
InChIInChI=1S/C15H25NO5.C9H11NO3S2/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18;10-7-1-3-8(4-2-7)13-9(11)12-5-6-15-14/h11H,5-10H2,1-4H3;1-4,14H,5-6,10H2
InChIKeyVXVIJPGWPSZUMS-UHFFFAOYSA-N
MW544.69 g/mol
LogP4.58
Rot. Bonds12

About (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate

(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate (PubChem CID 145275318) has the molecular formula C24H36N2O8S2 and a molecular weight of 544.69 g/mol. Its IUPAC name is (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate.

Molecular Properties

Compound Name(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
PubChem CID145275318
Molecular FormulaC24H36N2O8S2
Molecular Weight544.69 g/mol
Exact Mass544.19
IUPAC Name(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
SMILESCC(C)CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O.Nc1ccc(OC(=O)OCCSS)cc1
InChIInChI=1S/C15H25NO5.C9H11NO3S2/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18;10-7-1-3-8(4-2-7)13-9(11)12-5-6-15-14/h11H,5-10H2,1-4H3;1-4,14H,5-6,10H2
InChIKeyVXVIJPGWPSZUMS-UHFFFAOYSA-N
XLogP4.58
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
CID 154935137
(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 90930859
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate
CID 123951984
(2,5-dioxopyrrolidin-1-yl) [4-(3-methylbutylcarbamoyl)phenyl] carbonate
CID 129016839
(2,5-dioxopyrrolidin-1-yl) 2-[4-(1-amino-2-methylpropan-2-yl)oxybutan-2-yloxy]acetate;ethane
CID 165397730
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropanoate
CID 177234164
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
CID 177178039
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
(4-carboniodidoylphenyl) 3-methylbutyl carbonate
CID 58041640

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The IUPAC name of (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate (CID 145275318) is (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate.
What is the SMILES notation for (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The canonical SMILES for (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate is CC(C)CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O.Nc1ccc(OC(=O)OCCSS)cc1.
What is the InChIKey of (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The InChIKey is VXVIJPGWPSZUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.C9H11NO3S2/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18;10-7-1-3-8(4-2-7)13-9(11)12-5-6-15-14/h11H,5-10H2,1-4H3;1-4,14H,5-6,10H2.
What are the key properties of (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate has a molecular weight of 544.69 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate is sourced from PubChem (CID 145275318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).