(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide

C18H23N3O4 — CID 67854900

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
SMILESNC(=O)[C@@H](N)Cc1ccccc1.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H12N2O.C9H11NO3/c10-8(9(11)12)6-7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,8H,6,10H2,(H2,11,12);1-4,8,11H,5,10H2,(H,12,13)/t2*8-/m00/s1
InChIKeyXJOVUDYKOPAFRF-GRHHLOCNSA-N
MW345.40 g/mol
LogP0.39
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide (PubChem CID 67854900) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
PubChem CID67854900
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
SMILESNC(=O)[C@@H](N)Cc1ccccc1.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H12N2O.C9H11NO3/c10-8(9(11)12)6-7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,8H,6,10H2,(H2,11,12);1-4,8,11H,5,10H2,(H,12,13)/t2*8-/m00/s1
InChIKeyXJOVUDYKOPAFRF-GRHHLOCNSA-N
XLogP0.39
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 67902185
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472
2-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide (CID 67854900) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide is NC(=O)[C@@H](N)Cc1ccccc1.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide?
The InChIKey is XJOVUDYKOPAFRF-GRHHLOCNSA-N. The full InChI is InChI=1S/C9H12N2O.C9H11NO3/c10-8(9(11)12)6-7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,8H,6,10H2,(H2,11,12);1-4,8,11H,5,10H2,(H,12,13)/t2*8-/m00/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide has a molecular weight of 345.40 g/mol, XLogP of 0.39, 6 rotatable bonds, 5 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;(2S)-2-amino-3-phenylpropanamide is sourced from PubChem (CID 67854900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).