(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid

C25H47N3O11 — CID 158047121

IUPAC(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid
SMILESC.C[C@@H]1CC(=O)N([C@@H](C)CO)C1=O.C[C@H](CC(=O)O)C(=O)O.C[C@H](N)CO.C[C@H]1CC(=O)N([C@@H](C)CO)C1=O
InChIInChI=1S/2C8H13NO3.C5H8O4.C3H9NO.CH4/c2*1-5-3-7(11)9(8(5)12)6(2)4-10;1-3(5(8)9)2-4(6)7;1-3(4)2-5;/h2*5-6,10H,3-4H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9);3,5H,2,4H2,1H3;1H4/t5-,6+;5-,6-;2*3-;/m1010./s1
InChIKeyFJAZTFFMJAIJKC-YCFIPYIRSA-N
MW565.66 g/mol
LogP-0.33
Rot. Bonds8

About (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid

(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid (PubChem CID 158047121) has the molecular formula C25H47N3O11 and a molecular weight of 565.66 g/mol. Its IUPAC name is (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid
PubChem CID158047121
Molecular FormulaC25H47N3O11
Molecular Weight565.66 g/mol
Exact Mass565.32
IUPAC Name(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid
SMILESC.C[C@@H]1CC(=O)N([C@@H](C)CO)C1=O.C[C@H](CC(=O)O)C(=O)O.C[C@H](N)CO.C[C@H]1CC(=O)N([C@@H](C)CO)C1=O
InChIInChI=1S/2C8H13NO3.C5H8O4.C3H9NO.CH4/c2*1-5-3-7(11)9(8(5)12)6(2)4-10;1-3(5(8)9)2-4(6)7;1-3(4)2-5;/h2*5-6,10H,3-4H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9);3,5H,2,4H2,1H3;1H4/t5-,6+;5-,6-;2*3-;/m1010./s1
InChIKeyFJAZTFFMJAIJKC-YCFIPYIRSA-N
XLogP-0.33
TPSA236.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid with MolForge

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Related Compounds

2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid
CID 65284889
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 58728330
1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
CID 158796288
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 61238292
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61238282
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
1-(1-amino-3-methylbutan-2-yl)-3-methylpyrrolidine-2,5-dione
CID 65191994
2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione
CID 157223166
2-methyl-3-(4-methyl-2,6-dioxopiperidin-1-yl)propanoic acid
CID 62933969
3-methyl-1-(1-methylsulfonyl-3-oxobutan-2-yl)pyrrolidine-2,5-dione
CID 167052357
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid?
The IUPAC name of (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid (CID 158047121) is (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid.
What is the SMILES notation for (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid?
The canonical SMILES for (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid is C.C[C@@H]1CC(=O)N([C@@H](C)CO)C1=O.C[C@H](CC(=O)O)C(=O)O.C[C@H](N)CO.C[C@H]1CC(=O)N([C@@H](C)CO)C1=O.
What is the InChIKey of (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid?
The InChIKey is FJAZTFFMJAIJKC-YCFIPYIRSA-N. The full InChI is InChI=1S/2C8H13NO3.C5H8O4.C3H9NO.CH4/c2*1-5-3-7(11)9(8(5)12)6(2)4-10;1-3(5(8)9)2-4(6)7;1-3(4)2-5;/h2*5-6,10H,3-4H2,1-2H3;3H,2H2,1H3,(H,6,7)(H,8,9);3,5H,2,4H2,1H3;1H4/t5-,6+;5-,6-;2*3-;/m1010./s1.
What are the key properties of (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid?
(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid has a molecular weight of 565.66 g/mol, XLogP of -0.33, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid is sourced from PubChem (CID 158047121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).