(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate

C21H25NO5 — CID 67747587

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
SMILESCC(C)(C)OC(=O)C1c2ccccc21.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O2.C9H11NO3/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h4-7,10H,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t;8-/m.0/s1
InChIKeyZHTUYEQQNCSHLF-WDBKTSHHSA-N
MW371.43 g/mol
LogP2.82
Rot. Bonds4

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate (PubChem CID 67747587) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
PubChem CID67747587
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
SMILESCC(C)(C)OC(=O)C1c2ccccc21.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O2.C9H11NO3/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h4-7,10H,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t;8-/m.0/s1
InChIKeyZHTUYEQQNCSHLF-WDBKTSHHSA-N
XLogP2.82
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate (CID 67747587) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate is CC(C)(C)OC(=O)C1c2ccccc21.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The InChIKey is ZHTUYEQQNCSHLF-WDBKTSHHSA-N. The full InChI is InChI=1S/C12H14O2.C9H11NO3/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h4-7,10H,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t;8-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate is sourced from PubChem (CID 67747587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).