ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane

C19H32N2O6S — CID 164563431

IUPACditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane
SMILESCC(C)(C)OC(=O)CCC(OC(=O)n1ccnc1)C(=O)OC(C)(C)C.CSC
InChIInChI=1S/C17H26N2O6.C2H6S/c1-16(2,3)24-13(20)8-7-12(14(21)25-17(4,5)6)23-15(22)19-10-9-18-11-19;1-3-2/h9-12H,7-8H2,1-6H3;1-2H3
InChIKeyXWKZJRWDPNKPJX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.68
Rot. Bonds5

About ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane

ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane (PubChem CID 164563431) has the molecular formula C19H32N2O6S and a molecular weight of 416.54 g/mol. Its IUPAC name is ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane.

Molecular Properties

Compound Nameditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane
PubChem CID164563431
Molecular FormulaC19H32N2O6S
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Nameditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane
SMILESCC(C)(C)OC(=O)CCC(OC(=O)n1ccnc1)C(=O)OC(C)(C)C.CSC
InChIInChI=1S/C17H26N2O6.C2H6S/c1-16(2,3)24-13(20)8-7-12(14(21)25-17(4,5)6)23-15(22)19-10-9-18-11-19;1-3-2/h9-12H,7-8H2,1-6H3;1-2H3
InChIKeyXWKZJRWDPNKPJX-UHFFFAOYSA-N
XLogP3.68
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
CID 175038802
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
CID 162057362
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10571966
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 170928614
[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate
CID 166007787
tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl imidazole-1-carboxylate
CID 89467135

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane?
The IUPAC name of ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane (CID 164563431) is ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane.
What is the SMILES notation for ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane?
The canonical SMILES for ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane is CC(C)(C)OC(=O)CCC(OC(=O)n1ccnc1)C(=O)OC(C)(C)C.CSC.
What is the InChIKey of ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane?
The InChIKey is XWKZJRWDPNKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6.C2H6S/c1-16(2,3)24-13(20)8-7-12(14(21)25-17(4,5)6)23-15(22)19-10-9-18-11-19;1-3-2/h9-12H,7-8H2,1-6H3;1-2H3.
What are the key properties of ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane?
ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane has a molecular weight of 416.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane is sourced from PubChem (CID 164563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).