2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone

C11H13NO4 — CID 170163400

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
SMILESC=C=O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-3/h1-4,8,11H,5,10H2,(H,12,13);1H2
InChIKeyNDQBNGQPBCIPOD-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.35
Rot. Bonds3

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

2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone (PubChem CID 170163400) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
PubChem CID170163400
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
SMILESC=C=O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-3/h1-4,8,11H,5,10H2,(H,12,13);1H2
InChIKeyNDQBNGQPBCIPOD-UHFFFAOYSA-N
XLogP0.35
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
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
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone (CID 170163400) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone is C=C=O.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone?
The InChIKey is NDQBNGQPBCIPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-3/h1-4,8,11H,5,10H2,(H,12,13);1H2.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone?
2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone has a molecular weight of 223.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone is sourced from PubChem (CID 170163400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).