(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid

C12H24N2O3 — CID 2211191

IUPAC(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)C[C@H](NCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyQOYQCEBPJLCXQP-JTQLQIEISA-N
MW244.33 g/mol
LogP0.85
Rot. Bonds8

About (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid

(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 2211191) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID2211191
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)C[C@H](NCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyQOYQCEBPJLCXQP-JTQLQIEISA-N
XLogP0.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2,4-bis(2-methylpropylamino)-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

3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
4-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 123309007
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid
CID 59693559
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
3-[3-(ethylamino)butanoylamino]-2-methylpropanoic acid
CID 62833119

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid (CID 2211191) is (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid is CC(C)CNC(=O)C[C@H](NCC(C)C)C(=O)O.
What is the InChIKey of (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is QOYQCEBPJLCXQP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2211191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).