tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate

C20H30N2O6 — CID 126571632

IUPACtert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate
SMILESCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H30N2O6/c1-14(23)15(9-12-19(27)28-20(2,3)4)21-16(24)8-6-5-7-13-22-17(25)10-11-18(22)26/h10-11,15H,5-9,12-13H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyCHJJOWFYSVFSBQ-HNNXBMFYSA-N
MW394.47 g/mol
LogP1.67
Rot. Bonds11

About tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate

tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate (PubChem CID 126571632) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate
PubChem CID126571632
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nametert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate
SMILESCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H30N2O6/c1-14(23)15(9-12-19(27)28-20(2,3)4)21-16(24)8-6-5-7-13-22-17(25)10-11-18(22)26/h10-11,15H,5-9,12-13H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyCHJJOWFYSVFSBQ-HNNXBMFYSA-N
XLogP1.67
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate?
The IUPAC name of tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate (CID 126571632) is tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate.
What is the SMILES notation for tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate?
The canonical SMILES for tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate is CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate?
The InChIKey is CHJJOWFYSVFSBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-14(23)15(9-12-19(27)28-20(2,3)4)21-16(24)8-6-5-7-13-22-17(25)10-11-18(22)26/h10-11,15H,5-9,12-13H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate?
tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate has a molecular weight of 394.47 g/mol, XLogP of 1.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate is sourced from PubChem (CID 126571632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).