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

C13H18ClNO6 — CID 57462281

IUPAC2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCC(=O)OCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H17NO6.ClH/c1-8(15)19-4-5-20-13(18)10(14)6-9-2-3-11(16)12(17)7-9;/h2-3,7,10,16-17H,4-6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyRIKPNCDXXVKNCW-PPHPATTJSA-N
MW319.74 g/mol
LogP0.50
Rot. Bonds6

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

2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (PubChem CID 57462281) has the molecular formula C13H18ClNO6 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
PubChem CID57462281
Molecular FormulaC13H18ClNO6
Molecular Weight319.74 g/mol
Exact Mass319.08
IUPAC Name2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCC(=O)OCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H17NO6.ClH/c1-8(15)19-4-5-20-13(18)10(14)6-9-2-3-11(16)12(17)7-9;/h2-3,7,10,16-17H,4-6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyRIKPNCDXXVKNCW-PPHPATTJSA-N
XLogP0.50
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 50.50
H-Bond Donors ≤ 53
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

propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (CID 57462281) is 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is CC(=O)OCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The InChIKey is RIKPNCDXXVKNCW-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17NO6.ClH/c1-8(15)19-4-5-20-13(18)10(14)6-9-2-3-11(16)12(17)7-9;/h2-3,7,10,16-17H,4-6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride has a molecular weight of 319.74 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 57462281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).