methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate

C12H17NO5 — CID 171895718

IUPACmethyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(N)ccc1OC
InChIInChI=1S/C12H17NO5/c1-17-10-4-3-7(13)5-8(10)12(16)9(14)6-11(15)18-2/h3-5,9,12,14,16H,6,13H2,1-2H3
InChIKeyKNISPQOTYOBRFA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.23
Rot. Bonds5

About methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895718) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171895718
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(N)ccc1OC
InChIInChI=1S/C12H17NO5/c1-17-10-4-3-7(13)5-8(10)12(16)9(14)6-11(15)18-2/h3-5,9,12,14,16H,6,13H2,1-2H3
InChIKeyKNISPQOTYOBRFA-UHFFFAOYSA-N
XLogP0.23
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate (CID 171895718) is methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(N)ccc1OC.
What is the InChIKey of methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is KNISPQOTYOBRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-10-4-3-7(13)5-8(10)12(16)9(14)6-11(15)18-2/h3-5,9,12,14,16H,6,13H2,1-2H3.
What are the key properties of methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 255.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).