[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate

C19H28N2O11 — CID 101124437

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H28N2O11/c1-7-27-16(25)20-21(17(26)28-8-2)19(6,10(3)22)15(24)29-9-11-12-13(14(23)30-11)32-18(4,5)31-12/h11-13H,7-9H2,1-6H3,(H,20,25)/t11-,12-,13-,19+/m1/s1
InChIKeyVLCRBDNDYVVCNO-FAKXAQORSA-N
MW460.44 g/mol
LogP0.44
Rot. Bonds7

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate (PubChem CID 101124437) has the molecular formula C19H28N2O11 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate
PubChem CID101124437
Molecular FormulaC19H28N2O11
Molecular Weight460.44 g/mol
Exact Mass460.17
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H28N2O11/c1-7-27-16(25)20-21(17(26)28-8-2)19(6,10(3)22)15(24)29-9-11-12-13(14(23)30-11)32-18(4,5)31-12/h11-13H,7-9H2,1-6H3,(H,20,25)/t11-,12-,13-,19+/m1/s1
InChIKeyVLCRBDNDYVVCNO-FAKXAQORSA-N
XLogP0.44
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate with MolForge

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Related Compounds

1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate
CID 10981922
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
CID 101124441
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate
CID 101000200
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-3-oxopentan-2-yl)carbamate
CID 11254332
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 132596281
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
CID 102159157
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate (CID 101124437) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate is CCOC(=O)NN(C(=O)OCC)[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate?
The InChIKey is VLCRBDNDYVVCNO-FAKXAQORSA-N. The full InChI is InChI=1S/C19H28N2O11/c1-7-27-16(25)20-21(17(26)28-8-2)19(6,10(3)22)15(24)29-9-11-12-13(14(23)30-11)32-18(4,5)31-12/h11-13H,7-9H2,1-6H3,(H,20,25)/t11-,12-,13-,19+/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate has a molecular weight of 460.44 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101124437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).