(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid

C10H15N3O5 — CID 90168328

IUPAC(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)C1(N)CC(=O)N(C)C1=O
InChIInChI=1S/C10H15N3O5/c1-12-5(3-7(15)16)8(17)10(11)4-6(14)13(2)9(10)18/h5,12H,3-4,11H2,1-2H3,(H,15,16)/t5-,10?/m0/s1
InChIKeyKPMKNHOHVFWWKJ-FPVSGXLUSA-N
MW257.25 g/mol
LogP-2.30
Rot. Bonds5

About (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid

(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid (PubChem CID 90168328) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid
PubChem CID90168328
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)C1(N)CC(=O)N(C)C1=O
InChIInChI=1S/C10H15N3O5/c1-12-5(3-7(15)16)8(17)10(11)4-6(14)13(2)9(10)18/h5,12H,3-4,11H2,1-2H3,(H,15,16)/t5-,10?/m0/s1
InChIKeyKPMKNHOHVFWWKJ-FPVSGXLUSA-N
XLogP-2.30
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid (CID 90168328) is (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)C1(N)CC(=O)N(C)C1=O.
What is the InChIKey of (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is KPMKNHOHVFWWKJ-FPVSGXLUSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-12-5(3-7(15)16)8(17)10(11)4-6(14)13(2)9(10)18/h5,12H,3-4,11H2,1-2H3,(H,15,16)/t5-,10?/m0/s1.
What are the key properties of (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 257.25 g/mol, XLogP of -2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-amino-1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90168328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).