(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid

C18H18FNO6 — CID 67213671

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
SMILESO=C(OCCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO6/c19-13-4-2-12(3-5-13)18(25)26-8-7-20-14(17(23)24)9-11-1-6-15(21)16(22)10-11/h1-6,10,14,20-22H,7-9H2,(H,23,24)/t14-/m0/s1
InChIKeyQBPFWYHCHHTIMJ-AWEZNQCLSA-N
MW363.34 g/mol
LogP1.68
Rot. Bonds8

About (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid (PubChem CID 67213671) has the molecular formula C18H18FNO6 and a molecular weight of 363.34 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
PubChem CID67213671
Molecular FormulaC18H18FNO6
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
SMILESO=C(OCCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO6/c19-13-4-2-12(3-5-13)18(25)26-8-7-20-14(17(23)24)9-11-1-6-15(21)16(22)10-11/h1-6,10,14,20-22H,7-9H2,(H,23,24)/t14-/m0/s1
InChIKeyQBPFWYHCHHTIMJ-AWEZNQCLSA-N
XLogP1.68
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
CID 67213740
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67214106
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 174874928
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
CID 121288716

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid (CID 67213671) is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid is O=C(OCCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid?
The InChIKey is QBPFWYHCHHTIMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18FNO6/c19-13-4-2-12(3-5-13)18(25)26-8-7-20-14(17(23)24)9-11-1-6-15(21)16(22)10-11/h1-6,10,14,20-22H,7-9H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid has a molecular weight of 363.34 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid is sourced from PubChem (CID 67213671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).