5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C21H31NO6 — CID 14582134

IUPAC5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)27-18(24)16(22-19(25)28-21(4,5)6)12-13-17(23)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25)
InChIKeyYTJDMYWGCIYITC-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.74
Rot. Bonds7

About 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 14582134) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID14582134
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)27-18(24)16(22-19(25)28-21(4,5)6)12-13-17(23)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25)
InChIKeyYTJDMYWGCIYITC-UHFFFAOYSA-N
XLogP3.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 14582134) is 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is YTJDMYWGCIYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)27-18(24)16(22-19(25)28-21(4,5)6)12-13-17(23)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25).
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 393.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 14582134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).