3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid

C13H26N2O3 — CID 79490276

IUPAC3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-10(6-2)15(8-9(3)4)13(18)11(14)7-12(16)17/h9-11H,5-8,14H2,1-4H3,(H,16,17)
InChIKeyBQRIZLMSKUAUQO-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.46
Rot. Bonds8

About 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid

3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid (PubChem CID 79490276) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid
PubChem CID79490276
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-10(6-2)15(8-9(3)4)13(18)11(14)7-12(16)17/h9-11H,5-8,14H2,1-4H3,(H,16,17)
InChIKeyBQRIZLMSKUAUQO-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylpentanamide
CID 79491812
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
(2R)-2-amino-3,3-dimethyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
CID 103930183
(2S)-2-amino-N-(2-methylpropyl)-N-propan-2-ylbutanamide
CID 79024707
3-amino-2-methyl-N-(2-methylpropyl)-N-pentan-3-yl-3-sulfanylidenepropanamide
CID 79490067
3-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64896709
2-[2-[2-methylpropyl(pentan-3-yl)amino]-2-oxoethoxy]acetic acid
CID 79484032
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
CID 79491505
(2S)-2-amino-N-(2-hydroxyethyl)-4-methyl-N-pentan-3-ylpentanamide
CID 54999112
2-[tert-butyl-[2-methylpropyl(pentan-3-yl)carbamoyl]amino]acetic acid
CID 79488647
(2R)-2-amino-4-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
CID 93372320
2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]pentanoic acid
CID 79491051

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid (CID 79490276) is 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid is CCC(CC)N(CC(C)C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is BQRIZLMSKUAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-10(6-2)15(8-9(3)4)13(18)11(14)7-12(16)17/h9-11H,5-8,14H2,1-4H3,(H,16,17).
What are the key properties of 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid?
3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-methylpropyl(pentan-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 79490276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).