(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid

C13H19NO3 — CID 20637691

IUPAC(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOPICDRDJURXPOL-JTQLQIEISA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds3

About (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid (PubChem CID 20637691) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid
PubChem CID20637691
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOPICDRDJURXPOL-JTQLQIEISA-N
XLogP1.64
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid (CID 20637691) is (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid is CC(C)(C)c1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The InChIKey is OPICDRDJURXPOL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 20637691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).