2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate

C19H28N2O9S — CID 142436702

IUPAC2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
SMILESCc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)C)C(=O)OCCN1CCOCC1
InChIInChI=1S/C19H28N2O9S/c1-12(2)16(22)20-14(17(23)27-9-6-21-4-7-26-8-5-21)11-31-19(25)28-10-15-13(3)29-18(24)30-15/h12,14H,4-11H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyRPXNZOQWQPCFBD-AWEZNQCLSA-N
MW460.51 g/mol
LogP0.93
Rot. Bonds10

About 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate

2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate (PubChem CID 142436702) has the molecular formula C19H28N2O9S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
PubChem CID142436702
Molecular FormulaC19H28N2O9S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
SMILESCc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)C)C(=O)OCCN1CCOCC1
InChIInChI=1S/C19H28N2O9S/c1-12(2)16(22)20-14(17(23)27-9-6-21-4-7-26-8-5-21)11-31-19(25)28-10-15-13(3)29-18(24)30-15/h12,14H,4-11H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyRPXNZOQWQPCFBD-AWEZNQCLSA-N
XLogP0.93
TPSA137.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate with MolForge

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Related Compounds

2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate
CID 129126839
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate
CID 157052717
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
4-O-[2-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122436485
2-hydroxyethyl 2-methylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate
CID 158502443
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate
CID 162118012
tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299841
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
2-morpholin-4-ylethyl 2-bromobutanoate
CID 118876089

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate (CID 142436702) is 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate is Cc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)C)C(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate?
The InChIKey is RPXNZOQWQPCFBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N2O9S/c1-12(2)16(22)20-14(17(23)27-9-6-21-4-7-26-8-5-21)11-31-19(25)28-10-15-13(3)29-18(24)30-15/h12,14H,4-11H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate?
2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate has a molecular weight of 460.51 g/mol, XLogP of 0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 142436702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).