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

C20H24ClNO7 — CID 67214106

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(C(=O)OCCCN[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1.Cl
InChIInChI=1S/C20H23NO7.ClH/c1-27-15-6-4-14(5-7-15)20(26)28-10-2-9-21-16(19(24)25)11-13-3-8-17(22)18(23)12-13;/h3-8,12,16,21-23H,2,9-11H2,1H3,(H,24,25);1H/t16-;/m0./s1
InChIKeyKMTUJZCKBQXELG-NTISSMGPSA-N
MW425.87 g/mol
LogP2.36
Rot. Bonds10

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

(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride (PubChem CID 67214106) has the molecular formula C20H24ClNO7 and a molecular weight of 425.87 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
PubChem CID67214106
Molecular FormulaC20H24ClNO7
Molecular Weight425.87 g/mol
Exact Mass425.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(C(=O)OCCCN[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1.Cl
InChIInChI=1S/C20H23NO7.ClH/c1-27-15-6-4-14(5-7-15)20(26)28-10-2-9-21-16(19(24)25)11-13-3-8-17(22)18(23)12-13;/h3-8,12,16,21-23H,2,9-11H2,1H3,(H,24,25);1H/t16-;/m0./s1
InChIKeyKMTUJZCKBQXELG-NTISSMGPSA-N
XLogP2.36
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(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-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate
CID 67213974
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride (CID 67214106) is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride is COc1ccc(C(=O)OCCCN[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1.Cl.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride?
The InChIKey is KMTUJZCKBQXELG-NTISSMGPSA-N. The full InChI is InChI=1S/C20H23NO7.ClH/c1-27-15-6-4-14(5-7-15)20(26)28-10-2-9-21-16(19(24)25)11-13-3-8-17(22)18(23)12-13;/h3-8,12,16,21-23H,2,9-11H2,1H3,(H,24,25);1H/t16-;/m0./s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride?
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride has a molecular weight of 425.87 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 67214106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).