butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride

C13H20ClNO4 — CID 44814688

IUPACbutyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-2-3-6-18-13(17)10(14)7-9-4-5-11(15)12(16)8-9;/h4-5,8,10,15-16H,2-3,6-7,14H2,1H3;1H/t10-;/m0./s1
InChIKeyQTEPFWVKPWPEQT-PPHPATTJSA-N
MW289.76 g/mol
LogP1.73
Rot. Bonds6

About butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride

butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (PubChem CID 44814688) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namebutyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
PubChem CID44814688
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Namebutyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-2-3-6-18-13(17)10(14)7-9-4-5-11(15)12(16)8-9;/h4-5,8,10,15-16H,2-3,6-7,14H2,1H3;1H/t10-;/m0./s1
InChIKeyQTEPFWVKPWPEQT-PPHPATTJSA-N
XLogP1.73
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
CID 70251915
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (CID 44814688) is butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is CCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl.
What is the InChIKey of butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The InChIKey is QTEPFWVKPWPEQT-PPHPATTJSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-2-3-6-18-13(17)10(14)7-9-4-5-11(15)12(16)8-9;/h4-5,8,10,15-16H,2-3,6-7,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 44814688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).