dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate

C36H62N2O14 — CID 161404324

IUPACdimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@@H](CC(C)C)NC(=O)OC(C)(C)C)O1.COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/2C18H31NO7/c2*1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h2*10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-;11-,12-,13-,14-/m11/s1
InChIKeyVUQFSRXTOLCYMT-KFCBWSNPSA-N
MW746.89 g/mol
LogP4.09
Rot. Bonds12

About dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate

dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate (PubChem CID 161404324) has the molecular formula C36H62N2O14 and a molecular weight of 746.89 g/mol. Its IUPAC name is dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
PubChem CID161404324
Molecular FormulaC36H62N2O14
Molecular Weight746.89 g/mol
Exact Mass746.42
IUPAC Namedimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@@H](CC(C)C)NC(=O)OC(C)(C)C)O1.COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/2C18H31NO7/c2*1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h2*10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-;11-,12-,13-,14-/m11/s1
InChIKeyVUQFSRXTOLCYMT-KFCBWSNPSA-N
XLogP4.09
TPSA200.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid
CID 449201
5-(1-Acetamido-3-methylbutyl)-4-methoxycarbonyloxolane-2-carboxylic acid
CID 18669526
Dimethyl 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 18669665
dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 23563693
dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
CID 23563695
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
CID 57007845
dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 59039535
2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
CID 70206586
dimethyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
CID 70208270
5-[3-Methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid
CID 70222453
(2R,3R,5R)-2-[(1S)-1-acetamido-3-methylbutyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]oxolane-3-carboxylic acid
CID 140452285
methyl (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11102562

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate (CID 161404324) is dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@@H](CC(C)C)NC(=O)OC(C)(C)C)O1.COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1.
What is the InChIKey of dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The InChIKey is VUQFSRXTOLCYMT-KFCBWSNPSA-N. The full InChI is InChI=1S/2C18H31NO7/c2*1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h2*10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-;11-,12-,13-,14-/m11/s1.
What are the key properties of dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate has a molecular weight of 746.89 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate;dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate is sourced from PubChem (CID 161404324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).