7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate

C23H41NO9 — CID 101202390

IUPAC7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
SMILESCCOC(=O)C(O)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO9/c1-11-30-18(27)16(25)14-12-13-15(17(26)31-21(2,3)4)24(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16,25H,11-14H2,1-10H3/t15-,16?/m0/s1
InChIKeyHETKKGHSQUFGGP-VYRBHSGPSA-N
MW475.58 g/mol
LogP3.96
Rot. Bonds8

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

7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate (PubChem CID 101202390) has the molecular formula C23H41NO9 and a molecular weight of 475.58 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
PubChem CID101202390
Molecular FormulaC23H41NO9
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
SMILESCCOC(=O)C(O)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO9/c1-11-30-18(27)16(25)14-12-13-15(17(26)31-21(2,3)4)24(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16,25H,11-14H2,1-10H3/t15-,16?/m0/s1
InChIKeyHETKKGHSQUFGGP-VYRBHSGPSA-N
XLogP3.96
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate (CID 101202390) is 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate is CCOC(=O)C(O)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate?
The InChIKey is HETKKGHSQUFGGP-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H41NO9/c1-11-30-18(27)16(25)14-12-13-15(17(26)31-21(2,3)4)24(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16,25H,11-14H2,1-10H3/t15-,16?/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate?
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate has a molecular weight of 475.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate is sourced from PubChem (CID 101202390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).