3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid

C14H21NO3 — CID 65106380

IUPAC3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
SMILESCCC(C)(O)CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-14(2,18)10-15-9-12(13(16)17)11-7-5-4-6-8-11/h4-8,12,15,18H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyXGVSXBJHWZUEIP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.61
Rot. Bonds7

About 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid

3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid (PubChem CID 65106380) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
PubChem CID65106380
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
SMILESCCC(C)(O)CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-14(2,18)10-15-9-12(13(16)17)11-7-5-4-6-8-11/h4-8,12,15,18H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyXGVSXBJHWZUEIP-UHFFFAOYSA-N
XLogP1.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic 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

methyl 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoate
CID 65106276
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-amino-N-(2-hydroxy-2-methylbutyl)-2-phenylpropanamide
CID 65106056
2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
CID 68626161
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid
CID 107152190
3-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 65111531
3-[(2-amino-2-methylbutanoyl)amino]-2-phenylpropanoic acid
CID 79810888
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-(2-ethylanilino)-2-phenylpropanoic acid
CID 64566858
methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
CID 106256464
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid (CID 65106380) is 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid is CCC(C)(O)CNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid?
The InChIKey is XGVSXBJHWZUEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(2,18)10-15-9-12(13(16)17)11-7-5-4-6-8-11/h4-8,12,15,18H,3,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid?
3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 65106380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).