(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid

C9H17N3O4 — CID 103870299

IUPAC(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
SMILESCNCCCC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-11-4-2-3-8(14)12-6(9(15)16)5-7(10)13/h6,11H,2-5H2,1H3,(H2,10,13)(H,12,14)(H,15,16)/t6-/m1/s1
InChIKeyOJTVXWAHZFJSAC-ZCFIWIBFSA-N
MW231.25 g/mol
LogP-1.57
Rot. Bonds8

About (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid (PubChem CID 103870299) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
PubChem CID103870299
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
SMILESCNCCCC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-11-4-2-3-8(14)12-6(9(15)16)5-7(10)13/h6,11H,2-5H2,1H3,(H2,10,13)(H,12,14)(H,15,16)/t6-/m1/s1
InChIKeyOJTVXWAHZFJSAC-ZCFIWIBFSA-N
XLogP-1.57
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-amino-2-[4-(methylamino)butanoylamino]-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

Related Compounds

4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
CID 166594796
(2R)-4-amino-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107828446
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
(2R)-4-amino-2-(4-methoxypentanoylamino)-4-oxobutanoic acid
CID 107821409
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid (CID 103870299) is (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid is CNCCCC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid?
The InChIKey is OJTVXWAHZFJSAC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-11-4-2-3-8(14)12-6(9(15)16)5-7(10)13/h6,11H,2-5H2,1H3,(H2,10,13)(H,12,14)(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103870299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).