7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate

C23H40N4O8 — CID 11271997

IUPAC7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
SMILESCCOC(=O)[C@@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C23H40N4O8/c1-11-32-17(28)15(25-26-24)13-12-14-16(18(29)33-21(2,3)4)27(19(30)34-22(5,6)7)20(31)35-23(8,9)10/h15-16H,11-14H2,1-10H3/t15-,16+/m1/s1
InChIKeyDYIUXOOKSLXPJA-CVEARBPZSA-N
MW500.59 g/mol
LogP5.28
Rot. Bonds9

About 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate

7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate (PubChem CID 11271997) has the molecular formula C23H40N4O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
PubChem CID11271997
Molecular FormulaC23H40N4O8
Molecular Weight500.59 g/mol
Exact Mass500.28
IUPAC Name7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
SMILESCCOC(=O)[C@@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C23H40N4O8/c1-11-32-17(28)15(25-26-24)13-12-14-16(18(29)33-21(2,3)4)27(19(30)34-22(5,6)7)20(31)35-23(8,9)10/h15-16H,11-14H2,1-10H3/t15-,16+/m1/s1
InChIKeyDYIUXOOKSLXPJA-CVEARBPZSA-N
XLogP5.28
TPSA157.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
CID 101202395
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 59883076
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 72586938
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
methyl 2-azidohexanoate
CID 22742063
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate (CID 11271997) is 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate is CCOC(=O)[C@@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-].
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The InChIKey is DYIUXOOKSLXPJA-CVEARBPZSA-N. The full InChI is InChI=1S/C23H40N4O8/c1-11-32-17(28)15(25-26-24)13-12-14-16(18(29)33-21(2,3)4)27(19(30)34-22(5,6)7)20(31)35-23(8,9)10/h15-16H,11-14H2,1-10H3/t15-,16+/m1/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate has a molecular weight of 500.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate is sourced from PubChem (CID 11271997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).