3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid

C14H20N2O3 — CID 64896854

IUPAC3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(2)13(10-6-4-3-5-7-10)16-14(19)11(15)8-12(17)18/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyILLOLBLJIVWMLG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid

3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid (PubChem CID 64896854) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
PubChem CID64896854
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(2)13(10-6-4-3-5-7-10)16-14(19)11(15)8-12(17)18/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyILLOLBLJIVWMLG-UHFFFAOYSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(2-methyl-1-phenylpropyl)propanamide;hydrochloride
CID 119273389
2-amino-3,3-dimethyl-N-(2-methyl-1-phenylpropyl)butanamide
CID 76888023
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
4-amino-2-methyl-N-(2-methyl-1-phenylpropyl)butanamide
CID 80543438
2-chloro-N-(2-methyl-1-phenylpropyl)propanamide
CID 43346667
(2S)-2-amino-N-[(1S,2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,2-diphenylethyl]-3-methylbutanamide
CID 56956524
2-amino-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 119273385
3-(ethylamino)-2-methyl-N-(2-methyl-1-phenylpropyl)propanamide
CID 62851824
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(2S)-2-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 79024949
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid (CID 64896854) is 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is ILLOLBLJIVWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(10-6-4-3-5-7-10)16-14(19)11(15)8-12(17)18/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).