1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C23H33NO8 — CID 66939140

IUPAC1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO8/c1-22(2,3)31-20(27)24(21(28)32-23(4,5)6)17(13-14-18(25)29-7)19(26)30-15-16-11-9-8-10-12-16/h8-12,17H,13-15H2,1-7H3/t17-/m1/s1
InChIKeyRQXXACXWPFWUMW-QGZVFWFLSA-N
MW451.52 g/mol
LogP4.22
Rot. Bonds7

About 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 66939140) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID66939140
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO8/c1-22(2,3)31-20(27)24(21(28)32-23(4,5)6)17(13-14-18(25)29-7)19(26)30-15-16-11-9-8-10-12-16/h8-12,17H,13-15H2,1-7H3/t17-/m1/s1
InChIKeyRQXXACXWPFWUMW-QGZVFWFLSA-N
XLogP4.22
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 66939140) is 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)CC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is RQXXACXWPFWUMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33NO8/c1-22(2,3)31-20(27)24(21(28)32-23(4,5)6)17(13-14-18(25)29-7)19(26)30-15-16-11-9-8-10-12-16/h8-12,17H,13-15H2,1-7H3/t17-/m1/s1.
What are the key properties of 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 451.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 66939140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).