2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid

C21H25NO4 — CID 145366936

IUPAC2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
SMILESCc1cc(C(=O)Oc2ccc(CC(N)C(=O)O)cc2)ccc1C(C)(C)C
InChIInChI=1S/C21H25NO4/c1-13-11-15(7-10-17(13)21(2,3)4)20(25)26-16-8-5-14(6-9-16)12-18(22)19(23)24/h5-11,18H,12,22H2,1-4H3,(H,23,24)
InChIKeyZKJNPPFVHZFFAJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.47
Rot. Bonds5

About 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid

2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid (PubChem CID 145366936) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
PubChem CID145366936
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
SMILESCc1cc(C(=O)Oc2ccc(CC(N)C(=O)O)cc2)ccc1C(C)(C)C
InChIInChI=1S/C21H25NO4/c1-13-11-15(7-10-17(13)21(2,3)4)20(25)26-16-8-5-14(6-9-16)12-18(22)19(23)24/h5-11,18H,12,22H2,1-4H3,(H,23,24)
InChIKeyZKJNPPFVHZFFAJ-UHFFFAOYSA-N
XLogP3.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]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

2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
CID 70664290
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395704
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2R)-2-amino-3-[4-(4-hydroxybenzoyl)peroxyphenyl]propanoic acid
CID 102313517
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid (CID 145366936) is 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid is Cc1cc(C(=O)Oc2ccc(CC(N)C(=O)O)cc2)ccc1C(C)(C)C.
What is the InChIKey of 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid?
The InChIKey is ZKJNPPFVHZFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-11-15(7-10-17(13)21(2,3)4)20(25)26-16-8-5-14(6-9-16)12-18(22)19(23)24/h5-11,18H,12,22H2,1-4H3,(H,23,24).
What are the key properties of 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid?
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 145366936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).