(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C19H23NO3 — CID 173042464

IUPAC(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(C)cc(OC(=O)C(N)Cc2c(C)cc(O)cc2C)c1
InChIInChI=1S/C19H23NO3/c1-11-5-12(2)7-16(6-11)23-19(22)18(20)10-17-13(3)8-15(21)9-14(17)4/h5-9,18,21H,10,20H2,1-4H3
InChIKeyIUYJHNKRVKMQLQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.10
Rot. Bonds4

About (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 173042464) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID173042464
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(C)cc(OC(=O)C(N)Cc2c(C)cc(O)cc2C)c1
InChIInChI=1S/C19H23NO3/c1-11-5-12(2)7-16(6-11)23-19(22)18(20)10-17-13(3)8-15(21)9-14(17)4/h5-9,18,21H,10,20H2,1-4H3
InChIKeyIUYJHNKRVKMQLQ-UHFFFAOYSA-N
XLogP3.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 138718458
ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
CID 170885118
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
methyl 2-amino-3-(2-hydroxy-4,6-dimethylphenyl)propanoate
CID 155822076
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567
(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 94275984
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
4-(4-amino-2-methylpentyl)-3,5-dimethylphenol
CID 83923476
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 173042464) is (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is Cc1cc(C)cc(OC(=O)C(N)Cc2c(C)cc(O)cc2C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is IUYJHNKRVKMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-5-12(2)7-16(6-11)23-19(22)18(20)10-17-13(3)8-15(21)9-14(17)4/h5-9,18,21H,10,20H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 313.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 173042464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).