[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate

C30H36N2O11S — CID 142436657

IUPAC[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C30H36N2O11S/c1-30(2,44-29(37)43-21-41-26(34)23-12-7-4-8-13-23)24(27(35)39-17-9-14-32-15-18-38-19-16-32)31-28(36)42-20-40-25(33)22-10-5-3-6-11-22/h3-8,10-13,24H,9,14-21H2,1-2H3,(H,31,36)/t24-/m0/s1
InChIKeyHTJBZRLKRVUCHG-DEOSSOPVSA-N
MW632.69 g/mol
LogP3.62
Rot. Bonds14

About [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate (PubChem CID 142436657) has the molecular formula C30H36N2O11S and a molecular weight of 632.69 g/mol. Its IUPAC name is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate.

Molecular Properties

Compound Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
PubChem CID142436657
Molecular FormulaC30H36N2O11S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C30H36N2O11S/c1-30(2,44-29(37)43-21-41-26(34)23-12-7-4-8-13-23)24(27(35)39-17-9-14-32-15-18-38-19-16-32)31-28(36)42-20-40-25(33)22-10-5-3-6-11-22/h3-8,10-13,24H,9,14-21H2,1-2H3,(H,31,36)/t24-/m0/s1
InChIKeyHTJBZRLKRVUCHG-DEOSSOPVSA-N
XLogP3.62
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436615
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
10-morpholin-4-yldecyl 2,2-diphenylacetate
CID 97355396
(2S)-2-(benzoyloxyamino)-5-morpholin-4-ylpentanoic acid
CID 163886998
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
N-(2-morpholin-4-ylethoxy)benzamide
CID 110642751
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
CID 66554680
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate?
The IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate (CID 142436657) is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate.
What is the SMILES notation for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate?
The canonical SMILES for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate is CC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCCCN1CCOCC1.
What is the InChIKey of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate?
The InChIKey is HTJBZRLKRVUCHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N2O11S/c1-30(2,44-29(37)43-21-41-26(34)23-12-7-4-8-13-23)24(27(35)39-17-9-14-32-15-18-38-19-16-32)31-28(36)42-20-40-25(33)22-10-5-3-6-11-22/h3-8,10-13,24H,9,14-21H2,1-2H3,(H,31,36)/t24-/m0/s1.
What are the key properties of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate?
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate has a molecular weight of 632.69 g/mol, XLogP of 3.62, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate is sourced from PubChem (CID 142436657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).