(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride

C19H21ClFNO6 — CID 67213639

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
SMILESCC(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H20FNO6.ClH/c1-11(27-19(26)13-3-5-14(20)6-4-13)10-21-15(18(24)25)8-12-2-7-16(22)17(23)9-12;/h2-7,9,11,15,21-23H,8,10H2,1H3,(H,24,25);1H/t11?,15-;/m0./s1
InChIKeyFMDCMHLDHSGEGA-XEKVDKDVSA-N
MW413.83 g/mol
LogP2.49
Rot. Bonds8

About (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride (PubChem CID 67213639) has the molecular formula C19H21ClFNO6 and a molecular weight of 413.83 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
PubChem CID67213639
Molecular FormulaC19H21ClFNO6
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
SMILESCC(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H20FNO6.ClH/c1-11(27-19(26)13-3-5-14(20)6-4-13)10-21-15(18(24)25)8-12-2-7-16(22)17(23)9-12;/h2-7,9,11,15,21-23H,8,10H2,1H3,(H,24,25);1H/t11?,15-;/m0./s1
InChIKeyFMDCMHLDHSGEGA-XEKVDKDVSA-N
XLogP2.49
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
CID 67213671
2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
CID 67213740
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid
CID 88941418
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67214106
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride (CID 67213639) is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride is CC(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The InChIKey is FMDCMHLDHSGEGA-XEKVDKDVSA-N. The full InChI is InChI=1S/C19H20FNO6.ClH/c1-11(27-19(26)13-3-5-14(20)6-4-13)10-21-15(18(24)25)8-12-2-7-16(22)17(23)9-12;/h2-7,9,11,15,21-23H,8,10H2,1H3,(H,24,25);1H/t11?,15-;/m0./s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride?
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride has a molecular weight of 413.83 g/mol, XLogP of 2.49, 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)oxypropylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 67213639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).