2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H18N2O6 — CID 169324201

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h7H,4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyDEXIEHQPKYQACR-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.11
Rot. Bonds4

About 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 169324201) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID169324201
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h7H,4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyDEXIEHQPKYQACR-UHFFFAOYSA-N
XLogP0.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834
2-(2,5-dioxopyrrolidin-1-yl)-3-(methylamino)propanoic acid
CID 142287139
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
CID 122617021
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
(2,5-dioxopyrrolidin-1-yl) 2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 170201566
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
1-hydroxypyrrolidine-2,5-dione;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67713087

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 169324201) is 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DEXIEHQPKYQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h7H,4-6H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 169324201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).