methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate

C14H15NO4 — CID 171864828

IUPACmethyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c(N)cccc12
InChIInChI=1S/C14H15NO4/c1-19-14(18)13(17)12(16)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7,12-13,16-17H,15H2,1H3
InChIKeyJEEHVYLRKSUIAM-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.99
Rot. Bonds3

About methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate

methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate (PubChem CID 171864828) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
PubChem CID171864828
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c(N)cccc12
InChIInChI=1S/C14H15NO4/c1-19-14(18)13(17)12(16)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7,12-13,16-17H,15H2,1H3
InChIKeyJEEHVYLRKSUIAM-UHFFFAOYSA-N
XLogP0.99
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
CID 171864295
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 171864253
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate (CID 171864828) is methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cccc2c(N)cccc12.
What is the InChIKey of methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate?
The InChIKey is JEEHVYLRKSUIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-14(18)13(17)12(16)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7,12-13,16-17H,15H2,1H3.
What are the key properties of methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate?
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate has a molecular weight of 261.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).