(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C15H22N2O6 — CID 10568127

IUPAC(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(22)16-10(13(20)21)6-4-5-9-17-11(18)7-8-12(17)19/h7-8,10H,4-6,9H2,1-3H3,(H,16,22)(H,20,21)/t10-/m0/s1
InChIKeyUCGBNEBUVCPALV-JTQLQIEISA-N
MW326.35 g/mol
LogP1.06
Rot. Bonds7

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 10568127) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID10568127
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(22)16-10(13(20)21)6-4-5-9-17-11(18)7-8-12(17)19/h7-8,10H,4-6,9H2,1-3H3,(H,16,22)(H,20,21)/t10-/m0/s1
InChIKeyUCGBNEBUVCPALV-JTQLQIEISA-N
XLogP1.06
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 10568127) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is UCGBNEBUVCPALV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-14(22)16-10(13(20)21)6-4-5-9-17-11(18)7-8-12(17)19/h7-8,10H,4-6,9H2,1-3H3,(H,16,22)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 326.35 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 10568127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).