dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate

C18H29NO8 — CID 100924407

IUPACdimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate
SMILESCOC(=O)/C=C/C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)12(14(21)25-8)10-9-11-13(20)24-7/h9,11-12H,10H2,1-8H3/b11-9+/t12-/m0/s1
InChIKeyYBGPBVRPTIDYKN-ZKQHCESOSA-N
MW387.43 g/mol
LogP2.82
Rot. Bonds5

About dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate

dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate (PubChem CID 100924407) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate
PubChem CID100924407
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Namedimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate
SMILESCOC(=O)/C=C/C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)12(14(21)25-8)10-9-11-13(20)24-7/h9,11-12H,10H2,1-8H3/b11-9+/t12-/m0/s1
InChIKeyYBGPBVRPTIDYKN-ZKQHCESOSA-N
XLogP2.82
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate?
The IUPAC name of dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate (CID 100924407) is dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate.
What is the SMILES notation for dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate?
The canonical SMILES for dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate is COC(=O)/C=C/C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate?
The InChIKey is YBGPBVRPTIDYKN-ZKQHCESOSA-N. The full InChI is InChI=1S/C18H29NO8/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)12(14(21)25-8)10-9-11-13(20)24-7/h9,11-12H,10H2,1-8H3/b11-9+/t12-/m0/s1.
What are the key properties of dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate?
dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate has a molecular weight of 387.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate is sourced from PubChem (CID 100924407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).