3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid

C14H20N2O3 — CID 115181303

IUPAC3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid
SMILESCc1cc(C)c(CNC(=O)C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-8-4-9(2)11(10(3)5-8)7-16-14(19)12(15)6-13(17)18/h4-5,12H,6-7,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXDAOSEKUBFZZQJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.03
Rot. Bonds5

About 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid

3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid (PubChem CID 115181303) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid
PubChem CID115181303
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid
SMILESCc1cc(C)c(CNC(=O)C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-8-4-9(2)11(10(3)5-8)7-16-14(19)12(15)6-13(17)18/h4-5,12H,6-7,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXDAOSEKUBFZZQJ-UHFFFAOYSA-N
XLogP1.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methoxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide;hydrochloride
CID 120985345
2-amino-3-methoxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 120985346
2-amino-4-methylsulfonyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 119956480
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
2-(aminomethyl)-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115187544
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
2-(hydroxymethyl)-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115187295
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
CID 115181240
2-amino-N-[(2,4,6-trimethylphenyl)methyl]acetamide
CID 82126466
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 94686299
2-amino-N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]propanamide
CID 115152378
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide;hydrochloride
CID 119288877

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid (CID 115181303) is 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid is Cc1cc(C)c(CNC(=O)C(N)CC(=O)O)c(C)c1.
What is the InChIKey of 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid?
The InChIKey is XDAOSEKUBFZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-4-9(2)11(10(3)5-8)7-16-14(19)12(15)6-13(17)18/h4-5,12H,6-7,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid?
3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115181303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).