2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid

C13H18ClNO2 — CID 59385300

IUPAC2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)(C)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)15-11(12(16)17)8-9-4-6-10(14)7-5-9/h4-7,11,15H,8H2,1-3H3,(H,16,17)
InChIKeyURQFJRJBVVAFHJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.72
Rot. Bonds4

About 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid

2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid (PubChem CID 59385300) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
PubChem CID59385300
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)(C)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)15-11(12(16)17)8-9-4-6-10(14)7-5-9/h4-7,11,15H,8H2,1-3H3,(H,16,17)
InChIKeyURQFJRJBVVAFHJ-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic 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

(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
CID 10875795
CID 10875795
(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
CID 23621056
2-(tert-butylamino)-1-[4-(hydroxyamino)phenyl]-4,4-dimethylpentan-3-one;uranium
CID 58455901
(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid (CID 59385300) is 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid is CC(C)(C)NC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is URQFJRJBVVAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(12(16)17)8-9-4-6-10(14)7-5-9/h4-7,11,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid?
2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 59385300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).