benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane

C35H63NO10S2 — CID 164563433

IUPACbenzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane
SMILESCC(C)(C)OC(=O)CCC(NC=O)C(=O)OC(C)(C)C.CCC(=O)OCc1ccccc1.COCC(=O)OC(C)(C)C.CSC.CSC
InChIInChI=1S/C14H25NO5.C10H12O2.C7H14O3.2C2H6S/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-2-10(11)12-8-9-6-4-3-5-7-9;1-7(2,3)10-6(8)5-9-4;2*1-3-2/h9-10H,7-8H2,1-6H3,(H,15,16);3-7H,2,8H2,1H3;5H2,1-4H3;2*1-2H3
InChIKeyCOCLMHWLTIBSJF-UHFFFAOYSA-N
MW722.02 g/mol
LogP6.64
Rot. Bonds11

About benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane

benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane (PubChem CID 164563433) has the molecular formula C35H63NO10S2 and a molecular weight of 722.02 g/mol. Its IUPAC name is benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane.

Molecular Properties

Compound Namebenzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane
PubChem CID164563433
Molecular FormulaC35H63NO10S2
Molecular Weight722.02 g/mol
Exact Mass721.39
IUPAC Namebenzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane
SMILESCC(C)(C)OC(=O)CCC(NC=O)C(=O)OC(C)(C)C.CCC(=O)OCc1ccccc1.COCC(=O)OC(C)(C)C.CSC.CSC
InChIInChI=1S/C14H25NO5.C10H12O2.C7H14O3.2C2H6S/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-2-10(11)12-8-9-6-4-3-5-7-9;1-7(2,3)10-6(8)5-9-4;2*1-3-2/h9-10H,7-8H2,1-6H3,(H,15,16);3-7H,2,8H2,1H3;5H2,1-4H3;2*1-2H3
InChIKeyCOCLMHWLTIBSJF-UHFFFAOYSA-N
XLogP6.64
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788

Frequently Asked Questions

What is the IUPAC name of benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane?
The IUPAC name of benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane (CID 164563433) is benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane.
What is the SMILES notation for benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane?
The canonical SMILES for benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane is CC(C)(C)OC(=O)CCC(NC=O)C(=O)OC(C)(C)C.CCC(=O)OCc1ccccc1.COCC(=O)OC(C)(C)C.CSC.CSC.
What is the InChIKey of benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane?
The InChIKey is COCLMHWLTIBSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5.C10H12O2.C7H14O3.2C2H6S/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-2-10(11)12-8-9-6-4-3-5-7-9;1-7(2,3)10-6(8)5-9-4;2*1-3-2/h9-10H,7-8H2,1-6H3,(H,15,16);3-7H,2,8H2,1H3;5H2,1-4H3;2*1-2H3.
What are the key properties of benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane?
benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane has a molecular weight of 722.02 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane is sourced from PubChem (CID 164563433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).