2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione

C18H30N4O8 — CID 157223166

IUPAC2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(C)C1=O.CCC(N)C(=O)NC(C)CC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6.C6H9NO2/c1-3-7(13)11(19)14-6(2)4-9(16)15-8(12(20)21)5-10(17)18;1-4-3-5(8)7(2)6(4)9/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21);4H,3H2,1-2H3
InChIKeyATFSNMRBFHTXRR-UHFFFAOYSA-N
MW430.46 g/mol
LogP-1.33
Rot. Bonds9

About 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione

2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione (PubChem CID 157223166) has the molecular formula C18H30N4O8 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione
PubChem CID157223166
Molecular FormulaC18H30N4O8
Molecular Weight430.46 g/mol
Exact Mass430.21
IUPAC Name2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(C)C1=O.CCC(N)C(=O)NC(C)CC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6.C6H9NO2/c1-3-7(13)11(19)14-6(2)4-9(16)15-8(12(20)21)5-10(17)18;1-4-3-5(8)7(2)6(4)9/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21);4H,3H2,1-2H3
InChIKeyATFSNMRBFHTXRR-UHFFFAOYSA-N
XLogP-1.33
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminobutanoylamino)butanoic acid
CID 61159852
1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
CID 158796288
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
CID 75018262
sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
CID 160554470
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(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
18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 154643354
(2R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxypropanoic acid
CID 80750694

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione (CID 157223166) is 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione is CC1CC(=O)N(C)C1=O.CCC(N)C(=O)NC(C)CC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is ATFSNMRBFHTXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6.C6H9NO2/c1-3-7(13)11(19)14-6(2)4-9(16)15-8(12(20)21)5-10(17)18;1-4-3-5(8)7(2)6(4)9/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21);4H,3H2,1-2H3.
What are the key properties of 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione?
2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 430.46 g/mol, XLogP of -1.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminobutanoylamino)butanoylamino]butanedioic acid;1,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 157223166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).