(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid

C12H15NO3 — CID 70486042

IUPAC(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
SMILESC=CCc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO3/c1-2-3-9-6-8(4-5-11(9)14)7-10(13)12(15)16/h2,4-6,10,14H,1,3,7,13H2,(H,15,16)/t10-/m0/s1
InChIKeyOVDFFZFEQYJHFI-JTQLQIEISA-N
MW221.26 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid

(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid (PubChem CID 70486042) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
PubChem CID70486042
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
SMILESC=CCc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO3/c1-2-3-9-6-8(4-5-11(9)14)7-10(13)12(15)16/h2,4-6,10,14H,1,3,7,13H2,(H,15,16)/t10-/m0/s1
InChIKeyOVDFFZFEQYJHFI-JTQLQIEISA-N
XLogP1.08
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-amino-3-[3-(2-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 90660840
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid
CID 163139270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid (CID 70486042) is (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid is C=CCc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid?
The InChIKey is OVDFFZFEQYJHFI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-9-6-8(4-5-11(9)14)7-10(13)12(15)16/h2,4-6,10,14H,1,3,7,13H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid?
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid is sourced from PubChem (CID 70486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).