12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate

C27H47NO8 — CID 123683723

IUPAC12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate
SMILESCOC(=O)[C@H](CC=CCCCCCCC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO8/c1-25(2,3)34-21(29)19-17-15-13-11-12-14-16-18-20(22(30)33-10)28(23(31)35-26(4,5)6)24(32)36-27(7,8)9/h14,16,20H,11-13,15,17-19H2,1-10H3/t20-/m0/s1
InChIKeyJDKQALWOVLXYED-FQEVSTJZSA-N
MW513.67 g/mol
LogP6.33
Rot. Bonds11

About 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate

12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate (PubChem CID 123683723) has the molecular formula C27H47NO8 and a molecular weight of 513.67 g/mol. Its IUPAC name is 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate.

Molecular Properties

Compound Name12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate
PubChem CID123683723
Molecular FormulaC27H47NO8
Molecular Weight513.67 g/mol
Exact Mass513.33
IUPAC Name12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate
SMILESCOC(=O)[C@H](CC=CCCCCCCC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO8/c1-25(2,3)34-21(29)19-17-15-13-11-12-14-16-18-20(22(30)33-10)28(23(31)35-26(4,5)6)24(32)36-27(7,8)9/h14,16,20H,11-13,15,17-19H2,1-10H3/t20-/m0/s1
InChIKeyJDKQALWOVLXYED-FQEVSTJZSA-N
XLogP6.33
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363
methyl 12-methyltridec-9-enoate
CID 140574334
dimethyl (E)-triacont-15-enedioate
CID 10767955
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
tert-butyl dodeca-7,10,11-trienoate
CID 175392828
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682

Frequently Asked Questions

What is the IUPAC name of 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate?
The IUPAC name of 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate (CID 123683723) is 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate.
What is the SMILES notation for 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate?
The canonical SMILES for 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate is COC(=O)[C@H](CC=CCCCCCCC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate?
The InChIKey is JDKQALWOVLXYED-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H47NO8/c1-25(2,3)34-21(29)19-17-15-13-11-12-14-16-18-20(22(30)33-10)28(23(31)35-26(4,5)6)24(32)36-27(7,8)9/h14,16,20H,11-13,15,17-19H2,1-10H3/t20-/m0/s1.
What are the key properties of 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate?
12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate has a molecular weight of 513.67 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate is sourced from PubChem (CID 123683723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).