(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene

C15H21NO4 — CID 67555017

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C6H10O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-5-7-6-4-2/h1-4,8,11H,5,10H2,(H,12,13);3-4H,1-2,5-6H2/t8-;/m0./s1
InChIKeyMQTAAQXUPQJNDJ-QRPNPIFTSA-N
MW279.34 g/mol
LogP1.72
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene (PubChem CID 67555017) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
PubChem CID67555017
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C6H10O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-5-7-6-4-2/h1-4,8,11H,5,10H2,(H,12,13);3-4H,1-2,5-6H2/t8-;/m0./s1
InChIKeyMQTAAQXUPQJNDJ-QRPNPIFTSA-N
XLogP1.72
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
CID 170163400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene (CID 67555017) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene?
The InChIKey is MQTAAQXUPQJNDJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.C6H10O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-5-7-6-4-2/h1-4,8,11H,5,10H2,(H,12,13);3-4H,1-2,5-6H2/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene has a molecular weight of 279.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 67555017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).