diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate

C16H26N2O7 — CID 10522369

IUPACdiethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O7/c1-7-23-13(20)10-11(14(21)24-8-2)18(10)12(19)9(3)17-15(22)25-16(4,5)6/h9-11H,7-8H2,1-6H3,(H,17,22)/t9-,10-,11-/m0/s1
InChIKeyMZBQVDXOFAJIBG-DCAQKATOSA-N
MW358.39 g/mol
LogP0.61
Rot. Bonds6

About diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate

diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate (PubChem CID 10522369) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate
PubChem CID10522369
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Namediethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O7/c1-7-23-13(20)10-11(14(21)24-8-2)18(10)12(19)9(3)17-15(22)25-16(4,5)6/h9-11H,7-8H2,1-6H3,(H,17,22)/t9-,10-,11-/m0/s1
InChIKeyMZBQVDXOFAJIBG-DCAQKATOSA-N
XLogP0.61
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate (CID 10522369) is diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate?
The InChIKey is MZBQVDXOFAJIBG-DCAQKATOSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-7-23-13(20)10-11(14(21)24-8-2)18(10)12(19)9(3)17-15(22)25-16(4,5)6/h9-11H,7-8H2,1-6H3,(H,17,22)/t9-,10-,11-/m0/s1.
What are the key properties of diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate?
diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate has a molecular weight of 358.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]aziridine-2,3-dicarboxylate is sourced from PubChem (CID 10522369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).