(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate

C12H18N2O6 — CID 148858407

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O6/c1-6(2)10(17)11(18)13-7(3)12(19)20-14-8(15)4-5-9(14)16/h6-7,10,17H,4-5H2,1-3H3,(H,13,18)/t7-,10-/m0/s1
InChIKeyOYVLMTSYPTUNCO-XVKPBYJWSA-N
MW286.28 g/mol
LogP-0.88
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate (PubChem CID 148858407) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
PubChem CID148858407
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O6/c1-6(2)10(17)11(18)13-7(3)12(19)20-14-8(15)4-5-9(14)16/h6-7,10,17H,4-5H2,1-3H3,(H,13,18)/t7-,10-/m0/s1
InChIKeyOYVLMTSYPTUNCO-XVKPBYJWSA-N
XLogP-0.88
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate
CID 146434372
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
CID 175170577
(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate
CID 166780835
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 163789149
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 5-amino-2,4-dimethyl-3-oxopentanoate
CID 88872212

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate (CID 148858407) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate?
The InChIKey is OYVLMTSYPTUNCO-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-6(2)10(17)11(18)13-7(3)12(19)20-14-8(15)4-5-9(14)16/h6-7,10,17H,4-5H2,1-3H3,(H,13,18)/t7-,10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate has a molecular weight of 286.28 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 148858407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).